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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:40:18 UTC

Update Date

2021-09-26 22:58:36 UTC

HMDB ID

HMDB0248369

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Amuvatinib

Description

Amuvatinib belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review very few articles have been published on Amuvatinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amuvatinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amuvatinib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652310211601582D          

 32 37  0  0  0  0            999 V2000
    0.6923   -2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2149    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6998    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2149    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
M  END

HMDB0248369
     RDKit          3D
Amuvatinib
 53 58  0  0  0  0  0  0  0  0999 V2000
    2.5813   -3.7016   -0.7166 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -2.2503   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -1.1839   -0.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -1.3782   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -0.1178   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680    0.1915    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    1.3691    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    2.2691    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    1.9869   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730    0.8077   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    3.0231   -1.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    4.0222   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    3.5032    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -2.0602    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -3.1841   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -3.0062    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -1.8021    0.6945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -1.7498    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -2.8347    0.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575   -2.7947    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249   -1.6613    0.6661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274   -0.5546    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -0.5923    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    0.6105    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    1.4264   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8247    2.7606   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0589    3.3749   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2402    2.6726   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1537    1.3434   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354    0.7222    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -0.5995    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.7570    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -0.2321    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909   -2.1293    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -1.7552   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -0.5046    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    1.5790    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.5443   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    4.1420   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    4.9824   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624   -3.0686   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -4.1521    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -2.8278    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -3.8685    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -3.6991    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121    3.3297   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055    4.4207   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1857    3.1575   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0732    0.7996    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -0.2531   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    0.2183    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -0.5861    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    0.0481   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  1  0
 10  5  1  0
 32 14  1  0
 13  8  1  0
 23 18  1  0
 30 25  1  0
 30 22  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 31 50  1  0
 31 51  1  0
 32 52  1  0
 32 53  1  0
M  END


  Mrv1652310211601582D          

 32 37  0  0  0  0            999 V2000
    0.6923   -2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2149    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6998    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2149    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248369

> <DATABASE_NAME>
hmdb

> <SMILES>
S=C(NCC1=CC=C2OCOC2=C1)N1CCN(CC1)C1=NC=NC2=C1OC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32)

> <INCHI_KEY>
FOFDIMHVKGYHRU-UHFFFAOYSA-N

> <FORMULA>
C23H21N5O3S

> <MOLECULAR_WEIGHT>
447.51

> <EXACT_MASS>
447.13651073

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
47.821058015233945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}piperazine-1-carbothioamide

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.5178090693333344

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.11096602150836

> <JCHEM_PKA_STRONGEST_BASIC>
1.3738283872553174

> <JCHEM_POLAR_SURFACE_AREA>
75.89000000000001

> <JCHEM_REFRACTIVITY>
124.5263

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}piperazine-1-carbothioamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248369
     RDKit          3D
Amuvatinib
 53 58  0  0  0  0  0  0  0  0999 V2000
    2.5813   -3.7016   -0.7166 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -2.2503   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -1.1839   -0.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -1.3782   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -0.1178   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680    0.1915    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    1.3691    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    2.2691    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    1.9869   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730    0.8077   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    3.0231   -1.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    4.0222   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    3.5032    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -2.0602    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -3.1841   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -3.0062    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -1.8021    0.6945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -1.7498    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -2.8347    0.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575   -2.7947    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249   -1.6613    0.6661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274   -0.5546    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -0.5923    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    0.6105    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    1.4264   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8247    2.7606   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0589    3.3749   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2402    2.6726   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1537    1.3434   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354    0.7222    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -0.5995    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.7570    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -0.2321    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909   -2.1293    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -1.7552   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -0.5046    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    1.5790    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.5443   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    4.1420   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    4.9824   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624   -3.0686   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -4.1521    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -2.8278    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -3.8685    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -3.6991    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121    3.3297   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055    4.4207   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1857    3.1575   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0732    0.7996    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -0.2531   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    0.2183    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -0.5861    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    0.0481   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  1  0
 10  5  1  0
 32 14  1  0
 13  8  1  0
 23 18  1  0
 30 25  1  0
 30 22  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 31 50  1  0
 31 51  1  0
 32 52  1  0
 32 53  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       1.292  -4.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.239  -5.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.144  -3.844   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.518  -2.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.013  -2.276   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.919  -3.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.144  -1.030   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      -5.335   6.160   0.000  0.00  0.00           S+0
HETATM   22  N   UNK     0      -6.668   3.850   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -13.468   4.326   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -14.373   3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -13.468   1.834   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7                                                       
CONECT   14   10   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

COMPND    HMDB0248369
HETATM    1  S1  UNL     1       2.581  -3.702  -0.717  1.00  0.00           S  
HETATM    2  C1  UNL     1       2.028  -2.250  -0.215  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.966  -1.184  -0.079  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.356  -1.378  -0.374  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.106  -0.118  -0.152  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.668   0.191   1.075  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.365   1.369   1.272  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.510   2.269   0.219  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.961   1.987  -1.011  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.273   0.808  -1.178  1.00  0.00           C  
HETATM   11  O1  UNL     1       6.229   3.023  -1.910  1.00  0.00           O  
HETATM   12  C9  UNL     1       6.964   4.022  -1.201  1.00  0.00           C  
HETATM   13  O2  UNL     1       7.137   3.503   0.103  1.00  0.00           O  
HETATM   14  N2  UNL     1       0.640  -2.060   0.078  1.00  0.00           N  
HETATM   15  C10 UNL     1      -0.263  -3.184  -0.079  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.333  -3.006   1.004  1.00  0.00           C  
HETATM   17  N3  UNL     1      -2.032  -1.802   0.695  1.00  0.00           N  
HETATM   18  C12 UNL     1      -3.450  -1.750   0.684  1.00  0.00           C  
HETATM   19  N4  UNL     1      -4.209  -2.835   0.968  1.00  0.00           N  
HETATM   20  C13 UNL     1      -5.557  -2.795   0.960  1.00  0.00           C  
HETATM   21  N5  UNL     1      -6.225  -1.661   0.666  1.00  0.00           N  
HETATM   22  C14 UNL     1      -5.527  -0.555   0.376  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.147  -0.592   0.383  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.748   0.610   0.069  1.00  0.00           O  
HETATM   25  C16 UNL     1      -4.754   1.426  -0.142  1.00  0.00           C  
HETATM   26  C17 UNL     1      -4.825   2.761  -0.490  1.00  0.00           C  
HETATM   27  C18 UNL     1      -6.059   3.375  -0.648  1.00  0.00           C  
HETATM   28  C19 UNL     1      -7.240   2.673  -0.462  1.00  0.00           C  
HETATM   29  C20 UNL     1      -7.154   1.343  -0.116  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.935   0.722   0.044  1.00  0.00           C  
HETATM   31  C22 UNL     1      -1.294  -0.599   0.383  1.00  0.00           C  
HETATM   32  C23 UNL     1       0.195  -0.757   0.519  1.00  0.00           C  
HETATM   33  H1  UNL     1       2.646  -0.232   0.243  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.791  -2.129   0.334  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.469  -1.755  -1.411  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.563  -0.505   1.910  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.796   1.579   2.258  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.820   0.544  -2.145  1.00  0.00           H  
HETATM   39  H7  UNL     1       7.935   4.142  -1.739  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.397   4.982  -1.198  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.762  -3.069  -1.051  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.256  -4.152   0.023  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.760  -2.828   1.959  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.997  -3.869   1.074  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.112  -3.699   1.197  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.912   3.330  -0.640  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.105   4.421  -0.920  1.00  0.00           H  
HETATM   48  H16 UNL     1      -8.186   3.158  -0.587  1.00  0.00           H  
HETATM   49  H17 UNL     1      -8.073   0.800   0.028  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.500  -0.253  -0.660  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.662   0.218   1.041  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.514  -0.586   1.585  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.658   0.048  -0.089  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4   33
CONECT    4    5   34   35
CONECT    5    6    6   10
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   13
CONECT    9   10   10   11
CONECT   10   38
CONECT   11   12
CONECT   12   13   39   40
CONECT   14   15   32
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   31
CONECT   18   19   19   23
CONECT   19   20
CONECT   20   21   21   45
CONECT   21   22
CONECT   22   23   23   30
CONECT   23   24
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   46
CONECT   27   28   28   47
CONECT   28   29   48
CONECT   29   30   30   49
CONECT   31   32   50   51
CONECT   32   52   53
END

HMDB0248369
     RDKit          3D
Amuvatinib
 53 58  0  0  0  0  0  0  0  0999 V2000
    2.5813   -3.7016   -0.7166 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -2.2503   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -1.1839   -0.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -1.3782   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059   -0.1178   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680    0.1915    1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    1.3691    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    2.2691    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    1.9869   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730    0.8077   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    3.0231   -1.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637    4.0222   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    3.5032    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -2.0602    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -3.1841   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -3.0062    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -1.8021    0.6945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -1.7498    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -2.8347    0.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575   -2.7947    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249   -1.6613    0.6661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274   -0.5546    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -0.5923    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    0.6105    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    1.4264   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8247    2.7606   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0589    3.3749   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2402    2.6726   -0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1537    1.3434   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354    0.7222    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -0.5995    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.7570    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465   -0.2321    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909   -2.1293    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -1.7552   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625   -0.5046    1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    1.5790    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.5443   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    4.1420   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    4.9824   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624   -3.0686   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -4.1521    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -2.8278    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -3.8685    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1117   -3.6991    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121    3.3297   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055    4.4207   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1857    3.1575   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0732    0.7996    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -0.2531   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    0.2183    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -0.5861    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    0.0481   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  1  0
 10  5  1  0
 32 14  1  0
 13  8  1  0
 23 18  1  0
 30 25  1  0
 30 22  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 31 50  1  0
 31 51  1  0
 32 52  1  0
 32 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
MP470	ChEMBL

Chemical Formula

C₂₃H₂₁N₅O₃S

Average Molecular Weight

447.51

Monoisotopic Molecular Weight

447.13651073

IUPAC Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}piperazine-1-carbothioamide

Traditional Name

N-(2H-1,3-benzodioxol-5-ylmethyl)-4-{8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}piperazine-1-carbothioamide

CAS Registry Number

Not Available

SMILES

S=C(NCC1=CC=C2OCOC2=C1)N1CCN(CC1)C1=NC=NC2=C1OC1=C2C=CC=C1

InChI Identifier

InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32)

InChI Key

FOFDIMHVKGYHRU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Benzodioxole
Benzofuran
Dialkylarylamine
Aminopyrimidine
Pyrimidine
Benzenoid
Imidolactam
Furan
Heteroaromatic compound
Thiourea
Acetal
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.79	ALOGPS
logP	3.52	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.11	ChemAxon
pKa (Strongest Basic)	1.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	124.53 m³·mol⁻¹	ChemAxon
Polarizability	47.82 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.788	30932474
DeepCCS	[M-H]-	194.43	30932474
DeepCCS	[M-2H]-	228.125	30932474
DeepCCS	[M+Na]+	203.401	30932474
AllCCS	[M+H]+	205.0	32859911
AllCCS	[M+H-H2O]+	202.8	32859911
AllCCS	[M+NH4]+	207.1	32859911
AllCCS	[M+Na]+	207.6	32859911
AllCCS	[M-H]-	199.8	32859911
AllCCS	[M+Na-2H]-	199.5	32859911
AllCCS	[M+HCOO]-	199.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amuvatinib	S=C(NCC1=CC=C2OCOC2=C1)N1CCN(CC1)C1=NC=NC2=C1OC1=C2C=CC=C1	5193.3	Standard polar	33892256
Amuvatinib	S=C(NCC1=CC=C2OCOC2=C1)N1CCN(CC1)C1=NC=NC2=C1OC1=C2C=CC=C1	3837.7	Standard non polar	33892256
Amuvatinib	S=C(NCC1=CC=C2OCOC2=C1)N1CCN(CC1)C1=NC=NC2=C1OC1=C2C=CC=C1	4534.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amuvatinib,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C2OCOC2=C1)C(=S)N1CCN(C2=NC=NC3=C2OC2=CC=CC=C23)CC1	4255.7	Semi standard non polar	33892256
Amuvatinib,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C2OCOC2=C1)C(=S)N1CCN(C2=NC=NC3=C2OC2=CC=CC=C23)CC1	3843.9	Standard non polar	33892256
Amuvatinib,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=C2OCOC2=C1)C(=S)N1CCN(C2=NC=NC3=C2OC2=CC=CC=C23)CC1	5904.1	Standard polar	33892256
Amuvatinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C2OCOC2=C1)C(=S)N1CCN(C2=NC=NC3=C2OC2=CC=CC=C23)CC1	4443.7	Semi standard non polar	33892256
Amuvatinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C2OCOC2=C1)C(=S)N1CCN(C2=NC=NC3=C2OC2=CC=CC=C23)CC1	4043.6	Standard non polar	33892256
Amuvatinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=C2OCOC2=C1)C(=S)N1CCN(C2=NC=NC3=C2OC2=CC=CC=C23)CC1	5885.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amuvatinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f72-1960300000-1e0784fe06af881fb386	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amuvatinib 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 - Amuvatinib 10V, Positive-QTOF	splash10-0002-0010900000-2becfdc417b2bfcf301c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amuvatinib 20V, Positive-QTOF	splash10-0002-0490500000-bca443c1adb5bf7dacb6	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amuvatinib 40V, Positive-QTOF	splash10-03di-4590000000-b30e085fae8a0bc55253	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amuvatinib 10V, Negative-QTOF	splash10-0f6t-0470900000-b0efc439e05c8cc13b72	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amuvatinib 20V, Negative-QTOF	splash10-0udj-1960300000-65d9b47ab22a107bd12d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amuvatinib 40V, Negative-QTOF	splash10-0007-7900000000-b1eca3f01e54db7e5865	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amuvatinib 10V, Positive-QTOF	splash10-0002-0000900000-e47450bf8439ecf5abe4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amuvatinib 20V, Positive-QTOF	splash10-0002-0200900000-dde4862306bbd96b184e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amuvatinib 40V, Positive-QTOF	splash10-000m-6960200000-7fa2f7b0caeeb39df6f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amuvatinib 10V, Negative-QTOF	splash10-03dj-1010900000-74c6e22b8790348c4ec0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amuvatinib 20V, Negative-QTOF	splash10-01qa-1010900000-e4247a83fd2dc54caa94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amuvatinib 40V, Negative-QTOF	splash10-001i-9432400000-566a57b3df3269a5b177	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12742

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9457280

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11282283

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Amuvatinib (HMDB0248369)

MOL for HMDB0248369 (Amuvatinib)

3D MOL for HMDB0248369 (Amuvatinib)

3D SDF for HMDB0248369 (Amuvatinib)

3D-SDF for HMDB0248369 (Amuvatinib)

PDB for HMDB0248369 (Amuvatinib)

3D PDB for HMDB0248369 (Amuvatinib)

SMILES for HMDB0248369 (Amuvatinib)

INCHI for HMDB0248369 (Amuvatinib)

Structure for HMDB0248369 (Amuvatinib)

3D Structure for HMDB0248369 (Amuvatinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra