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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:38:51 UTC

Update Date

2021-09-26 22:52:16 UTC

HMDB ID

HMDB0244491

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide

Description

2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide, also known as i-bet compound or molibresib besylate, belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. Based on a literature review very few articles have been published on 2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(4s)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-n-ethylacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide 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


  Mrv1652309102123392D          

 30 33  0  0  0  0            999 V2000
    6.7426    4.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224    4.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488    2.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    2.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    1.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778    1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    2.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    1.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    3.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    3.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    5.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    4.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    5.6530    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
  7 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END

HMDB0244491
     RDKit          3D
2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]b...
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.3709   -1.3876    2.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821   -0.2022    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.6542    0.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.2816    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    1.5072    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.1562   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    0.9999   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.6556   -0.6408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    1.3311   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    2.1654    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    2.0607    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    2.8840    2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    3.8702    2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    4.9324    4.2303 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    4.0182    2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    3.1847    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    0.0419   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -0.5546    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -1.7708    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -2.3590    1.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -3.5887    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -2.4116   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.8117   -1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.6018   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -0.1141   -2.8215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -0.2863   -4.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.9165   -4.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    0.3185   -4.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    0.8260   -4.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.5714   -2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -2.1662    2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -1.7824    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424   -1.1198    3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.3350    2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968    0.5281    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -1.6543    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.7653   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -0.8779   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    1.7347   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    1.3342    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275    2.7781    2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    4.8017    2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    3.3380    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -0.0712    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -3.7341    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030   -3.5600    2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -4.4552    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -3.3564   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -2.2816   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -1.8473   -5.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -0.8064   -3.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.2053   -5.2640 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30  7  1  0
 16 10  1  0
 24 17  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END


  Mrv1652309102123392D          

 30 33  0  0  0  0            999 V2000
    6.7426    4.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224    4.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488    2.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    2.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    1.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778    1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    2.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    1.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    1.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    3.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    3.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    5.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    4.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    5.6530    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
  7 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244491

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC(=O)CC1N=C(C2=CC=C(Cl)C=C2)C2=C(C=CC(OC)=C2)N2C(C)=NN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)

> <INCHI_KEY>
AAAQFGUYHFJNHI-UHFFFAOYSA-N

> <FORMULA>
C22H22ClN5O2

> <MOLECULAR_WEIGHT>
423.9

> <EXACT_MASS>
423.1462027

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.821219428024975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[9-(4-chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl]-N-ethylacetamide

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.5659748969999994

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.666796907915803

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.968727226754236

> <JCHEM_PKA_STRONGEST_BASIC>
4.409059775314682

> <JCHEM_POLAR_SURFACE_AREA>
81.4

> <JCHEM_REFRACTIVITY>
127.33900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[9-(4-chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl]-N-ethylacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244491
     RDKit          3D
2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]b...
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.3709   -1.3876    2.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821   -0.2022    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.6542    0.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.2816    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    1.5072    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.1562   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    0.9999   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.6556   -0.6408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    1.3311   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    2.1654    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    2.0607    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    2.8840    2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    3.8702    2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    4.9324    4.2303 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    4.0182    2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    3.1847    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    0.0419   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -0.5546    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -1.7708    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -2.3590    1.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -3.5887    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -2.4116   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.8117   -1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.6018   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -0.1141   -2.8215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -0.2863   -4.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.9165   -4.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    0.3185   -4.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    0.8260   -4.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.5714   -2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -2.1662    2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -1.7824    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424   -1.1198    3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.3350    2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968    0.5281    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -1.6543    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.7653   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -0.8779   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    1.7347   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    1.3342    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275    2.7781    2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    4.8017    2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    3.3380    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -0.0712    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -3.7341    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030   -3.5600    2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -4.4552    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -3.3564   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -2.2816   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -1.8473   -5.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -0.8064   -3.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.2053   -5.2640 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30  7  1  0
 16 10  1  0
 24 17  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      12.586   7.919   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.346   7.007   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       9.935   7.625   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.695   6.712   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.865   5.182   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.284   7.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.044   6.418   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.327   4.905   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.747   4.308   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       7.618   2.773   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.118   2.422   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.321   3.739   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.782   3.799   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.870   5.040   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.339   4.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.721   3.459   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.633   2.219   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.164   2.388   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.810   3.289   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.428   1.879   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.271   6.526   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.683   7.140   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.105   7.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.651   7.027   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.515   8.033   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.226   9.546   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.228  10.052   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.394   9.046   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      -1.392  10.552   0.000  0.00  0.00          Cl+0
HETATM   30  C   UNK     0       5.522   1.002   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19                                                            
CONECT   21   14   22   23                                                  
CONECT   22   21    7                                                       
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26                                                            
CONECT   30   11                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0244491
HETATM    1  C1  UNL     1       5.371  -1.388   2.603  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.682  -0.202   1.964  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.846  -0.654   0.880  1.00  0.00           N  
HETATM    4  C3  UNL     1       3.103   0.282   0.134  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.154   1.507   0.396  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.235  -0.156  -0.987  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.535   1.000  -1.644  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.714   1.656  -0.641  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.439   1.331  -0.104  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.050   2.165   0.873  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.274   2.061   1.410  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.729   2.884   2.425  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.922   3.870   2.933  1.00  0.00           C  
HETATM   14 CL1  UNL     1      -2.486   4.932   4.230  1.00  0.00          CL  
HETATM   15  C11 UNL     1      -0.652   4.018   2.408  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.227   3.185   1.401  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.054   0.042  -0.418  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.645  -0.555   0.662  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.255  -1.771   0.483  1.00  0.00           C  
HETATM   20  O2  UNL     1      -2.851  -2.359   1.576  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.508  -3.589   1.546  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.284  -2.412  -0.763  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.676  -1.812  -1.876  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.087  -0.602  -1.645  1.00  0.00           C  
HETATM   25  N3  UNL     1      -0.460  -0.114  -2.821  1.00  0.00           N  
HETATM   26  C20 UNL     1      -0.934  -0.286  -4.049  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.209  -0.916  -4.447  1.00  0.00           C  
HETATM   28  N4  UNL     1       0.005   0.318  -4.845  1.00  0.00           N  
HETATM   29  N5  UNL     1       0.990   0.826  -4.076  1.00  0.00           N  
HETATM   30  C22 UNL     1       0.724   0.571  -2.811  1.00  0.00           C  
HETATM   31  H1  UNL     1       4.588  -2.166   2.743  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.137  -1.782   1.923  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.742  -1.120   3.604  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.051   0.335   2.687  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.397   0.528   1.545  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.788  -1.654   0.646  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.813  -0.765  -1.733  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.502  -0.878  -0.539  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.273   1.735  -1.989  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.009   1.334   1.005  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.727   2.778   2.848  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.036   4.802   2.822  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.769   3.338   1.024  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.550  -0.071   1.625  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.059  -3.734   0.595  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.303  -3.560   2.345  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.831  -4.455   1.776  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.753  -3.356  -0.928  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.620  -2.282  -2.811  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.148  -1.847  -5.000  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.043  -0.806  -3.724  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.596  -0.205  -5.264  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36
CONECT    4    5    5    6
CONECT    6    7   37   38
CONECT    7    8   30   39
CONECT    8    9    9
CONECT    9   10   17
CONECT   10   11   11   16
CONECT   11   12   40
CONECT   12   13   13   41
CONECT   13   14   15
CONECT   15   16   16   42
CONECT   16   43
CONECT   17   18   18   24
CONECT   18   19   44
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   45   46   47
CONECT   22   23   48
CONECT   23   24   24   49
CONECT   24   25
CONECT   25   26   30
CONECT   26   27   28   28
CONECT   27   50   51   52
CONECT   28   29
CONECT   29   30   30
END

HMDB0244491
     RDKit          3D
2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]b...
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.3709   -1.3876    2.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821   -0.2022    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.6542    0.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    0.2816    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    1.5072    0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.1562   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    0.9999   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.6556   -0.6408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    1.3311   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    2.1654    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    2.0607    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    2.8840    2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    3.8702    2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857    4.9324    4.2303 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    4.0182    2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    3.1847    1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    0.0419   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -0.5546    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -1.7708    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -2.3590    1.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -3.5887    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -2.4116   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.8117   -1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.6018   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -0.1141   -2.8215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -0.2863   -4.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.9165   -4.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    0.3185   -4.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    0.8260   -4.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.5714   -2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -2.1662    2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -1.7824    1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424   -1.1198    3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.3350    2.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968    0.5281    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -1.6543    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.7653   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -0.8779   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    1.7347   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    1.3342    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275    2.7781    2.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    4.8017    2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    3.3380    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -0.0712    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -3.7341    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030   -3.5600    2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -4.4552    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -3.3564   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -2.2816   -2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -1.8473   -5.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -0.8064   -3.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.2053   -5.2640 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30  7  1  0
 16 10  1  0
 24 17  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
 11 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[9-(4-Chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0,]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl]-N-ethylethanimidate	HMDB
I-bet compound	HMDB
IBET compound	HMDB
Molibresib besylate	HMDB
2-((4S)-6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepin-4-yl)-N-ethylacetamide monobenzenesulfonate salt	HMDB
Molibresib	HMDB
I-bet762	HMDB

Chemical Formula

C₂₂H₂₂ClN₅O₂

Average Molecular Weight

423.9

Monoisotopic Molecular Weight

423.1462027

IUPAC Name

2-[9-(4-chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl]-N-ethylacetamide

Traditional Name

2-[9-(4-chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl]-N-ethylacetamide

CAS Registry Number

Not Available

SMILES

CCNC(=O)CC1N=C(C2=CC=C(Cl)C=C2)C2=C(C=CC(OC)=C2)N2C(C)=NN=C12

InChI Identifier

InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)

InChI Key

AAAQFGUYHFJNHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,4-benzodiazepines

Alternative Parents

Substituents

1,4-benzodiazepine
Anisole
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Azole
1,2,4-triazole
Carboxamide group
Secondary carboxylic acid amide
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Ether
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Imine
Organochloride
Organohalogen 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)

Source

Exogenous

Exogenous (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	2.53	ALOGPS
logP	2.57	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	4.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.34 m³·mol⁻¹	ChemAxon
Polarizability	44.82 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	226.764	30932474
DeepCCS	[M+Na]+	201.893	30932474
AllCCS	[M+H]+	200.2	32859911
AllCCS	[M+H-H2O]+	197.7	32859911
AllCCS	[M+NH4]+	202.6	32859911
AllCCS	[M+Na]+	203.2	32859911
AllCCS	[M-H]-	201.4	32859911
AllCCS	[M+Na-2H]-	201.4	32859911
AllCCS	[M+HCOO]-	201.6	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.	5.39 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1056 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1969.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	216.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	171.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	128.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	442.2 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	436.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	197.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1005.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	419.3 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	1320.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	308.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	337.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	243.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	121.7 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	12.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide	CCNC(=O)CC1N=C(C2=CC=C(Cl)C=C2)C2=C(C=CC(OC)=C2)N2C(C)=NN=C12	4638.3	Standard polar	33892256
2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide	CCNC(=O)CC1N=C(C2=CC=C(Cl)C=C2)C2=C(C=CC(OC)=C2)N2C(C)=NN=C12	3647.3	Standard non polar	33892256
2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide	CCNC(=O)CC1N=C(C2=CC=C(Cl)C=C2)C2=C(C=CC(OC)=C2)N2C(C)=NN=C12	3694.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide,1TMS,isomer #1	CCN(C(=O)CC1N=C(C2=CC=C(Cl)C=C2)C2=CC(OC)=CC=C2N2C(C)=NN=C12)[Si](C)(C)C	3757.1	Semi standard non polar	33892256
2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide,1TMS,isomer #1	CCN(C(=O)CC1N=C(C2=CC=C(Cl)C=C2)C2=CC(OC)=CC=C2N2C(C)=NN=C12)[Si](C)(C)C	3535.9	Standard non polar	33892256
2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide,1TMS,isomer #1	CCN(C(=O)CC1N=C(C2=CC=C(Cl)C=C2)C2=CC(OC)=CC=C2N2C(C)=NN=C12)[Si](C)(C)C	5365.9	Standard polar	33892256
2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide,1TBDMS,isomer #1	CCN(C(=O)CC1N=C(C2=CC=C(Cl)C=C2)C2=CC(OC)=CC=C2N2C(C)=NN=C12)[Si](C)(C)C(C)(C)C	3977.8	Semi standard non polar	33892256
2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide,1TBDMS,isomer #1	CCN(C(=O)CC1N=C(C2=CC=C(Cl)C=C2)C2=CC(OC)=CC=C2N2C(C)=NN=C12)[Si](C)(C)C(C)(C)C	3732.0	Standard non polar	33892256
2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide,1TBDMS,isomer #1	CCN(C(=O)CC1N=C(C2=CC=C(Cl)C=C2)C2=CC(OC)=CC=C2N2C(C)=NN=C12)[Si](C)(C)C(C)(C)C	5318.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-4009000000-442370593b2f2a48e391	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide 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 - 2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide 10V, Positive-QTOF	splash10-00di-0000900000-8bbf3110d87ebc48f6d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide 20V, Positive-QTOF	splash10-00b9-0009500000-4a187780ee448ed26f76	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide 40V, Positive-QTOF	splash10-0fb9-0019000000-b7051510194e5c7c93ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide 10V, Negative-QTOF	splash10-00di-0000900000-0e3f2352731c27068160	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide 20V, Negative-QTOF	splash10-00b9-0009200000-23df9dbc47497fd27d9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide 40V, Negative-QTOF	splash10-001r-9308000000-123cac6ff3a1332c2ecb	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30922877

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52934829

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 2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide (HMDB0244491)

MOL for HMDB0244491 (2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide)

3D MOL for HMDB0244491 (2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide)

3D SDF for HMDB0244491 (2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide)

3D-SDF for HMDB0244491 (2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide)

PDB for HMDB0244491 (2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide)

3D PDB for HMDB0244491 (2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide)

SMILES for HMDB0244491 (2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide)

INCHI for HMDB0244491 (2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide)

Structure for HMDB0244491 (2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide)

3D Structure for HMDB0244491 (2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]-N-Ethylacetamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra