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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:45 UTC

HMDB ID

HMDB0014818

Secondary Accession Numbers

HMDB14818

Metabolite Identification

Common Name

Moricizine

Description

Moricizine, also known as moracizina or ethmozin, belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. Moricizine is a drug which is used to treat irregular heartbeats (arrhythmias) and maintain a normal heart rate. Based on a literature review a significant number of articles have been published on Moricizine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

680
  Mrv0541 02231214552D          

 30 33  0  0  0  0            999 V2000
    4.5073   -2.6666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480   -0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1384   -2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192   -0.9969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5639   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2767   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0014818
     RDKit          3D
Moricizine
 55 58  0  0  0  0  0  0  0  0999 V2000
    4.3291    4.0022    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    3.2596    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    1.9841    0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    1.0230    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    1.4335    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484   -0.2461   -0.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -1.2916   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -2.5920   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -3.6350   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -3.3963   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -2.1761   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -1.1426   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -1.9006   -0.5159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -0.6003   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.0386    0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    0.2510   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    0.9301    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    1.7774    0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    1.2061    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    2.2640   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644    3.4129    0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    3.4494    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    3.0523    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -2.9052   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.6310   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -3.6018   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   -4.8930   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -5.2210   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -4.2376   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -4.7938   -1.1184 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.3232   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    4.3711    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.8897   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    3.8315    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    3.2379    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630   -0.4612   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   -2.7393   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -4.6460   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -0.1214   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    1.1825   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    0.0056   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    1.5155    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    0.1825    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    0.3947   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    0.7754    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362    1.8123   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006    2.4719   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    2.6999    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    4.4389    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    3.8344    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    3.0946    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -1.6464   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -3.3209   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -5.6928   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -6.2538   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 12  7  1  0
 23 18  1  0
 29 24  1  0
 30 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
M  END

680
  Mrv0541 02231214552D          

 30 33  0  0  0  0            999 V2000
    4.5073   -2.6666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480   -0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1384   -2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192   -0.9969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5639   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2767   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014818

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)

> <INCHI_KEY>
FUBVWMNBEHXPSU-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O4S

> <MOLECULAR_WEIGHT>
427.517

> <EXACT_MASS>
427.156576993

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.26945016074669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-{10-[3-(morpholin-4-yl)propanoyl]-10H-phenothiazin-2-yl}carbamate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.0723045793333315

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.467498121585702

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.896780583485786

> <JCHEM_PKA_STRONGEST_BASIC>
6.733870128078027

> <JCHEM_POLAR_SURFACE_AREA>
71.11

> <JCHEM_REFRACTIVITY>
118.87870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moricizine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014818
     RDKit          3D
Moricizine
 55 58  0  0  0  0  0  0  0  0999 V2000
    4.3291    4.0022    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    3.2596    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    1.9841    0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    1.0230    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    1.4335    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484   -0.2461   -0.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -1.2916   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -2.5920   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -3.6350   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -3.3963   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -2.1761   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -1.1426   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -1.9006   -0.5159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -0.6003   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.0386    0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    0.2510   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    0.9301    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    1.7774    0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    1.2061    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    2.2640   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644    3.4129    0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    3.4494    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    3.0523    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -2.9052   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.6310   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -3.6018   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   -4.8930   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -5.2210   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -4.2376   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -4.7938   -1.1184 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.3232   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    4.3711    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.8897   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    3.8315    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    3.2379    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630   -0.4612   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   -2.7393   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -4.6460   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -0.1214   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    1.1825   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    0.0056   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    1.5155    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    0.1825    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    0.3947   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    0.7754    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362    1.8123   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006    2.4719   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    2.6999    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    4.4389    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    3.8344    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    3.0946    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -1.6464   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -3.3209   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -5.6928   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -6.2538   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 12  7  1  0
 23 18  1  0
 29 24  1  0
 30 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 680                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       8.414  -4.978   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       3.080   4.261   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.747   0.412   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.516  -1.851   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.192  -4.165   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       5.747   2.721   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       8.414  -1.898   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      13.849  -1.861   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.080   1.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.747   4.261   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.413   1.951   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.080   0.412   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.413   5.031   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080   2.721   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.414  -0.358   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.747  -2.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.080  -2.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.747  -4.208   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.080  -4.208   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.124  -1.845   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.704  -1.845   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.124  -5.031   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.519  -2.636   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.704  -5.031   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.519  -4.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.308  -2.636   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.308  -4.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.186  -2.626   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.853  -2.615   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.183  -1.840   0.000  0.00  0.00           C+0
CONECT    1   18   19                                                       
CONECT    2   13   14                                                       
CONECT    3   15                                                            
CONECT    4   28   29                                                       
CONECT    5   28                                                            
CONECT    6    9   10   11                                                  
CONECT    7   15   16   17                                                  
CONECT    8   23   28                                                       
CONECT    9    6   12                                                       
CONECT   10    6   13                                                       
CONECT   11    6   14                                                       
CONECT   12    9   15                                                       
CONECT   13    2   10                                                       
CONECT   14    2   11                                                       
CONECT   15    3    7   12                                                  
CONECT   16    7   18   20                                                  
CONECT   17    7   19   21                                                  
CONECT   18    1   16   22                                                  
CONECT   19    1   17   24                                                  
CONECT   20   16   23                                                       
CONECT   21   17   26                                                       
CONECT   22   18   25                                                       
CONECT   23    8   20   25                                                  
CONECT   24   19   27                                                       
CONECT   25   22   23                                                       
CONECT   26   21   27                                                       
CONECT   27   24   26                                                       
CONECT   28    4    5    8                                                  
CONECT   29    4   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0014818
HETATM    1  C1  UNL     1       4.329   4.002   0.068  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.308   3.260   0.926  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.611   1.984   0.450  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.571   1.023   0.304  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.449   1.434   0.627  1.00  0.00           O  
HETATM    6  N1  UNL     1       4.848  -0.246  -0.163  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.922  -1.292  -0.360  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.402  -2.592  -0.595  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.559  -3.635  -0.798  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.191  -3.396  -0.766  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.628  -2.176  -0.543  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.543  -1.143  -0.346  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.211  -1.901  -0.516  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.154  -0.600  -0.119  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.650   0.039   0.707  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.287   0.251  -0.472  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.843   0.930   0.742  1.00  0.00           C  
HETATM   18  N3  UNL     1      -2.940   1.777   0.517  1.00  0.00           N  
HETATM   19  C13 UNL     1      -4.164   1.206   0.129  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.019   2.264  -0.530  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.164   3.413   0.194  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.405   3.449   1.355  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.947   3.052   1.092  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.775  -2.905  -0.731  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.120  -2.631  -0.615  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.124  -3.602  -0.759  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.770  -4.893  -1.025  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.443  -5.221  -1.147  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.502  -4.238  -0.999  1.00  0.00           C  
HETATM   30  S1  UNL     1       1.176  -4.794  -1.118  1.00  0.00           S  
HETATM   31  H1  UNL     1       4.014   3.323  -0.757  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.446   4.371   0.640  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.817   4.890  -0.368  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.257   3.832   0.974  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.948   3.238   1.997  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.863  -0.461  -0.404  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.479  -2.739  -0.610  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.960  -4.646  -0.981  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.218  -0.121  -0.230  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.704   1.183  -0.978  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.939   0.006  -1.282  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.020   1.516   1.214  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.142   0.182   1.537  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.002   0.395  -0.587  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.698   0.775   1.026  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.036   1.812  -0.648  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.601   2.472  -1.538  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.832   2.700   2.054  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.452   4.439   1.851  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.532   3.834   0.451  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.447   3.095   2.082  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.475  -1.646  -0.340  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.156  -3.321  -0.659  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.517  -5.693  -1.148  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.190  -6.254  -1.357  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   36
CONECT    7    8    8   12
CONECT    8    9   37
CONECT    9   10   10   38
CONECT   10   11   30
CONECT   11   12   12   13
CONECT   12   39
CONECT   13   14   24
CONECT   14   15   15   16
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   19   23
CONECT   19   20   44   45
CONECT   20   21   46   47
CONECT   21   22
CONECT   22   23   48   49
CONECT   23   50   51
CONECT   24   25   25   29
CONECT   25   26   52
CONECT   26   27   27   53
CONECT   27   28   54
CONECT   28   29   29   55
CONECT   29   30
END

HMDB0014818
     RDKit          3D
Moricizine
 55 58  0  0  0  0  0  0  0  0999 V2000
    4.3291    4.0022    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082    3.2596    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    1.9841    0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    1.0230    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    1.4335    0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484   -0.2461   -0.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -1.2916   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -2.5920   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -3.6350   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -3.3963   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -2.1761   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -1.1426   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -1.9006   -0.5159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -0.6003   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    0.0386    0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    0.2510   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    0.9301    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    1.7774    0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    1.2061    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    2.2640   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644    3.4129    0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    3.4494    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    3.0523    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -2.9052   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -2.6310   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -3.6018   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   -4.8930   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431   -5.2210   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -4.2376   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -4.7938   -1.1184 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.3232   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    4.3711    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.8897   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    3.8315    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    3.2379    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630   -0.4612   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   -2.7393   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -4.6460   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -0.1214   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    1.1825   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    0.0056   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    1.5155    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    0.1825    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    0.3947   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    0.7754    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362    1.8123   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006    2.4719   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8323    2.6999    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    4.4389    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    3.8344    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    3.0946    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -1.6464   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -3.3209   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -5.6928   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -6.2538   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 12  7  1  0
 23 18  1  0
 29 24  1  0
 30 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[10-(3-Morpholin-4-yl-propionyl)-10H-phenothiazin-2-yl]-carbamic acid ethyl ester	ChEBI
EN-313	ChEBI
Ethyl 10-(3-morpholinopropionyl)phenothiazine-2-carbamate	ChEBI
Ethyl 10-(beta-N-morpholinylpropionyl)phenothiazine-2-carbamate	ChEBI
Moracizina	ChEBI
Moracizine	ChEBI
Moracizinum	ChEBI
[10-(3-Morpholin-4-yl-propionyl)-10H-phenothiazin-2-yl]-carbamate ethyl ester	Generator
Ethyl 10-(3-morpholinopropionyl)phenothiazine-2-carbamic acid	Generator
Ethyl 10-(b-N-morpholinylpropionyl)phenothiazine-2-carbamate	Generator
Ethyl 10-(b-N-morpholinylpropionyl)phenothiazine-2-carbamic acid	Generator
Ethyl 10-(beta-N-morpholinylpropionyl)phenothiazine-2-carbamic acid	Generator
Ethyl 10-(β-N-morpholinylpropionyl)phenothiazine-2-carbamate	Generator
Ethyl 10-(β-N-morpholinylpropionyl)phenothiazine-2-carbamic acid	Generator
Hydrochloride, moricizine	HMDB
Moracizin	HMDB
Ethmozin	HMDB
Ethmozine	HMDB
Etmozin	HMDB
Moricizine hydrochloride	HMDB

Chemical Formula

C₂₂H₂₅N₃O₄S

Average Molecular Weight

427.517

Monoisotopic Molecular Weight

427.156576993

IUPAC Name

ethyl N-{10-[3-(morpholin-4-yl)propanoyl]-10H-phenothiazin-2-yl}carbamate

Traditional Name

moricizine

CAS Registry Number

31883-05-3

SMILES

CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1

InChI Identifier

InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)

InChI Key

FUBVWMNBEHXPSU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Beta amino acid or derivatives
Diarylthioether
Aryl thioether
Para-thiazine
Morpholine
Oxazinane
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Carboximidic acid derivative
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Thioether
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenothiazines (CHEBI:6997 )
carbamate ester (CHEBI:6997 )
morpholines (CHEBI:6997 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014818)

Source

Exogenous

Exogenous (HMDB: HMDB0014818)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	156 - 157 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.034 g/L	Not Available
LogP	2.3	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	3.04	ALOGPS
logP	3.07	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	6.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.11 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.88 m³·mol⁻¹	ChemAxon
Polarizability	45.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.553	31661259
DarkChem	[M-H]-	196.412	31661259
DeepCCS	[M+H]+	199.856	30932474
DeepCCS	[M-H]-	197.498	30932474
DeepCCS	[M-2H]-	231.584	30932474
DeepCCS	[M+Na]+	206.813	30932474
AllCCS	[M+H]+	199.4	32859911
AllCCS	[M+H-H2O]+	197.2	32859911
AllCCS	[M+NH4]+	201.4	32859911
AllCCS	[M+Na]+	201.9	32859911
AllCCS	[M-H]-	193.3	32859911
AllCCS	[M+Na-2H]-	193.4	32859911
AllCCS	[M+HCOO]-	193.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.22 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7218 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.74 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	47.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1636.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	183.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	159.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	297.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	497.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	257.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	842.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	318.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1205.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	285.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	296.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	265.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	277.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	80.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moricizine	CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1	4885.1	Standard polar	33892256
Moricizine	CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1	3528.4	Standard non polar	33892256
Moricizine	CCOC(=O)NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1	3610.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Moricizine,1TMS,isomer #1	CCOC(=O)N(C1=CC=C2SC3=CC=CC=C3N(C(=O)CCN3CCOCC3)C2=C1)[Si](C)(C)C	3500.7	Semi standard non polar	33892256
Moricizine,1TMS,isomer #1	CCOC(=O)N(C1=CC=C2SC3=CC=CC=C3N(C(=O)CCN3CCOCC3)C2=C1)[Si](C)(C)C	3293.8	Standard non polar	33892256
Moricizine,1TMS,isomer #1	CCOC(=O)N(C1=CC=C2SC3=CC=CC=C3N(C(=O)CCN3CCOCC3)C2=C1)[Si](C)(C)C	4868.3	Standard polar	33892256
Moricizine,1TBDMS,isomer #1	CCOC(=O)N(C1=CC=C2SC3=CC=CC=C3N(C(=O)CCN3CCOCC3)C2=C1)[Si](C)(C)C(C)(C)C	3689.1	Semi standard non polar	33892256
Moricizine,1TBDMS,isomer #1	CCOC(=O)N(C1=CC=C2SC3=CC=CC=C3N(C(=O)CCN3CCOCC3)C2=C1)[Si](C)(C)C(C)(C)C	3498.1	Standard non polar	33892256
Moricizine,1TBDMS,isomer #1	CCOC(=O)N(C1=CC=C2SC3=CC=CC=C3N(C(=O)CCN3CCOCC3)C2=C1)[Si](C)(C)C(C)(C)C	4864.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Moricizine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0inc-3369000000-87e2c170cd925eacc845	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moricizine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moricizine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moricizine 10V, Positive-QTOF	splash10-004i-2248900000-a5de342702a58418f8c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moricizine 20V, Positive-QTOF	splash10-0udi-3549100000-266e9a246027e8b95b07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moricizine 40V, Positive-QTOF	splash10-0ap1-4961000000-43e99c8298fe409d473e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moricizine 10V, Negative-QTOF	splash10-001i-2009200000-0195601e60bc1db3b119	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moricizine 20V, Negative-QTOF	splash10-0040-4094000000-6715c6954f74a1830093	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moricizine 40V, Negative-QTOF	splash10-000l-9012000000-a2460f3acdec07cd438f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moricizine 10V, Positive-QTOF	splash10-004i-0000900000-4f7fe3392a48ff173951	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moricizine 20V, Positive-QTOF	splash10-0h00-0615900000-d12c7aeadb2d6faff15d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moricizine 40V, Positive-QTOF	splash10-03k9-9712100000-514a90132022cf7fb820	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moricizine 10V, Negative-QTOF	splash10-004i-0001900000-ed776a386df0a192a5fd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moricizine 20V, Negative-QTOF	splash10-003s-0069500000-4387687d4d41878cc734	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moricizine 40V, Negative-QTOF	splash10-014i-0091000000-a3e07fd29f6979b45155	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00680	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00680	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00680

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31872

KEGG Compound ID

C07743

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Moricizine

METLIN ID

Not Available

PubChem Compound

34633

PDB ID

Not Available

ChEBI ID

6997

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Sodium channel protein type 5 subunit alpha

General function:: Involved in ion channel activity
Specific function:: This protein mediates the voltage-dependent sodium ion permeability of excitable membranes. Assuming opened or closed conformations in response to the voltage difference across the membrane, the protein forms a sodium-selective channel through which Na(+) ions may pass in accordance with their electrochemical gradient. It is a tetrodotoxin-resistant Na(+) channel isoform. This channel is responsible for the initial upstroke of the action potential in the electrocardiogram
Gene Name:: SCN5A
Uniprot ID:: Q14524
Molecular weight:: 226937.5

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Ahmmed GU, Hisatome I, Kurata Y, Makita N, Tanaka Y, Tanaka H, Okamura T, Sonoyama K, Furuse Y, Kato M, Yamamoto Y, Ogura K, Shimoyama M, Miake J, Sasaki N, Ogino K, Igawa O, Yoshida A, Shigemasa C: Analysis of moricizine block of sodium current in isolated guinea-pig atrial myocytes. Atrioventricular difference of moricizine block. Vascul Pharmacol. 2002 Mar;38(3):131-41. [PubMed:12402511 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Moricizine (HMDB0014818)

MOL for HMDB0014818 (Moricizine)

3D MOL for HMDB0014818 (Moricizine)

3D SDF for HMDB0014818 (Moricizine)

3D-SDF for HMDB0014818 (Moricizine)

PDB for HMDB0014818 (Moricizine)

3D PDB for HMDB0014818 (Moricizine)

SMILES for HMDB0014818 (Moricizine)

INCHI for HMDB0014818 (Moricizine)

Structure for HMDB0014818 (Moricizine)

3D Structure for HMDB0014818 (Moricizine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References