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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:34:06 UTC

Update Date

2021-09-26 22:59:42 UTC

HMDB ID

HMDB0249083

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bepafant

Description

Bepafant belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms. Based on a literature review a significant number of articles have been published on Bepafant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bepafant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bepafant 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

  Mrv1652309112105342D          

 32 37  0  0  0  0            999 V2000
    2.7214    1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    2.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    3.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    3.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    2.7026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    3.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    2.0335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    3.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    1.8887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    0.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    4.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939    4.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    4.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    4.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    4.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    4.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    5.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    5.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    5.7969    0.0000 Cl  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 23 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0249083
     RDKit          3D
Bepafant
 54 59  0  0  0  0  0  0  0  0999 V2000
   -3.5588    0.1595    4.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139   -0.9989    3.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -1.9685    3.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -2.8119    2.6265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -2.4104    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -1.2943    2.3966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -0.5113    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.3070    2.7563 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.8099    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    0.3227    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -0.3644    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -0.9417   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -0.1929   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    1.0837   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    1.8014   -3.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    1.1432   -4.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650   -0.1566   -4.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -0.8341   -2.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -2.5015   -2.7777 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220   -2.0868   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -3.0383    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    0.6732   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.5025   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.9340   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    1.4009   -2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    0.8155   -0.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    1.2312   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -0.0470   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -0.9145   -0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -0.2709    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938    0.2819    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    1.5111    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    1.0222    3.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    0.4932    4.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -0.1058    5.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    1.7228   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    2.8428   -3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    1.6628   -5.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.6792   -5.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -3.7901    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -3.6090    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    1.7310   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -0.0141   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -0.4827    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011    1.9545   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    1.6043   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   -0.5157   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    0.2470   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690   -0.8953    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    0.6345    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -0.5268    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    1.0845    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    1.4892    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    2.4961    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12 20  2  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 23 32  1  0
  6  2  1  0
 11  7  2  0
 18 13  1  0
 31 26  1  0
 21  5  1  0
 32  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 30 49  1  0
 30 50  1  0
 31 51  1  0
 31 52  1  0
 32 53  1  0
 32 54  1  0
M  END

  Mrv1652309112105342D          

 32 37  0  0  0  0            999 V2000
    2.7214    1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    2.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    3.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    3.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    2.7026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    3.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728    3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    2.0335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    3.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    1.8887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    0.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    4.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939    4.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    4.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081    4.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    4.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    4.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    5.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    5.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    5.7969    0.0000 Cl  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 23 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249083

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NN=C2CN=C(C3=C(SC4=C3CC(C4)C(=O)N3CCOCC3)N12)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN5O2S/c1-13-26-27-19-12-25-21(15-4-2-3-5-17(15)24)20-16-10-14(11-18(16)32-23(20)29(13)19)22(30)28-6-8-31-9-7-28/h2-5,14H,6-12H2,1H3

> <INCHI_KEY>
FWYVRZOREBYLCY-UHFFFAOYSA-N

> <FORMULA>
C23H22ClN5O2S

> <MOLECULAR_WEIGHT>
467.97

> <EXACT_MASS>
467.1182738

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.49622467992464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2-chlorophenyl)-3-methyl-13-(morpholine-4-carbonyl)-16-thia-2,4,5,8-tetraazatetracyclo[8.6.0.0^{2,6}.0^{11,15}]hexadeca-1(10),3,5,8,11(15)-pentaene

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.7543688886666664

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.49190036581846

> <JCHEM_PKA_STRONGEST_BASIC>
4.5789869981075935

> <JCHEM_POLAR_SURFACE_AREA>
72.61

> <JCHEM_REFRACTIVITY>
134.89399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2-chlorophenyl)-3-methyl-13-(morpholine-4-carbonyl)-16-thia-2,4,5,8-tetraazatetracyclo[8.6.0.0^{2,6}.0^{11,15}]hexadeca-1(10),3,5,8,11(15)-pentaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249083
     RDKit          3D
Bepafant
 54 59  0  0  0  0  0  0  0  0999 V2000
   -3.5588    0.1595    4.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139   -0.9989    3.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -1.9685    3.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -2.8119    2.6265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -2.4104    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -1.2943    2.3966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -0.5113    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.3070    2.7563 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.8099    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    0.3227    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -0.3644    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -0.9417   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -0.1929   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    1.0837   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    1.8014   -3.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    1.1432   -4.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650   -0.1566   -4.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -0.8341   -2.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -2.5015   -2.7777 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220   -2.0868   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -3.0383    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    0.6732   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.5025   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.9340   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    1.4009   -2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    0.8155   -0.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    1.2312   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -0.0470   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -0.9145   -0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -0.2709    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938    0.2819    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    1.5111    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    1.0222    3.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    0.4932    4.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -0.1058    5.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    1.7228   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    2.8428   -3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    1.6628   -5.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.6792   -5.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -3.7901    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -3.6090    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    1.7310   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -0.0141   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -0.4827    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011    1.9545   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    1.6043   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   -0.5157   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    0.2470   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690   -0.8953    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    0.6345    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -0.5268    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    1.0845    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    1.4892    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    2.4961    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12 20  2  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 23 32  1  0
  6  2  1  0
 11  7  2  0
 18 13  1  0
 31 26  1  0
 21  5  1  0
 32  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 30 49  1  0
 30 50  1  0
 31 51  1  0
 31 52  1  0
 32 53  1  0
 32 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.080   2.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.643   3.747   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.133   4.134   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       7.226   5.671   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.792   6.234   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.814   5.045   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.274   5.068   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.332   6.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.883   5.767   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.928   4.228   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       2.406   3.796   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      -0.521   3.709   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.463   4.927   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.596   6.199   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.003   4.881   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.812   6.192   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -3.733   3.525   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.923   2.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.653   0.859   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.193   0.814   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.002   2.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.272   3.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.698   7.783   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.095   8.430   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.472   7.741   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.508   8.761   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.067   8.220   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.123   9.198   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.870  10.717   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.572  11.258   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.761  10.280   0.000  0.00  0.00           C+0
HETATM   32 Cl   UNK     0       3.203  10.821   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23    8   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24    5                                                       
CONECT   26   23   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   74    0
END

COMPND    HMDB0249083
HETATM    1  C1  UNL     1      -3.559   0.160   4.416  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.914  -0.999   3.535  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.848  -1.968   3.688  1.00  0.00           N  
HETATM    4  N2  UNL     1      -4.776  -2.812   2.627  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.833  -2.410   1.810  1.00  0.00           C  
HETATM    6  N3  UNL     1      -3.323  -1.294   2.397  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.236  -0.511   1.870  1.00  0.00           C  
HETATM    8  S1  UNL     1      -1.041   0.307   2.756  1.00  0.00           S  
HETATM    9  C5  UNL     1      -0.045   0.810   1.476  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.683   0.323   0.358  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.831  -0.364   0.549  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.662  -0.942  -0.537  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.790  -0.193  -1.764  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.392   1.084  -1.913  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.395   1.801  -3.115  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.848   1.143  -4.228  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.265  -0.157  -4.110  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.249  -0.834  -2.924  1.00  0.00           C  
HETATM   19 CL1  UNL     1      -3.786  -2.502  -2.778  1.00  0.00          CL  
HETATM   20  N4  UNL     1      -3.322  -2.087  -0.531  1.00  0.00           N  
HETATM   21  C15 UNL     1      -3.397  -3.038   0.544  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.244   0.673  -0.804  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.597   0.503  -0.050  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.707   0.934  -0.872  1.00  0.00           C  
HETATM   25  O1  UNL     1       2.523   1.401  -2.016  1.00  0.00           O  
HETATM   26  N5  UNL     1       4.015   0.815  -0.348  1.00  0.00           N  
HETATM   27  C19 UNL     1       5.197   1.231  -1.120  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.977  -0.047  -1.380  1.00  0.00           C  
HETATM   29  O2  UNL     1       5.935  -0.915  -0.313  1.00  0.00           O  
HETATM   30  C21 UNL     1       5.719  -0.271   0.904  1.00  0.00           C  
HETATM   31  C22 UNL     1       4.294   0.282   0.971  1.00  0.00           C  
HETATM   32  C23 UNL     1       1.239   1.511   1.079  1.00  0.00           C  
HETATM   33  H1  UNL     1      -3.254   1.022   3.773  1.00  0.00           H  
HETATM   34  H2  UNL     1      -4.429   0.493   4.990  1.00  0.00           H  
HETATM   35  H3  UNL     1      -2.706  -0.106   5.087  1.00  0.00           H  
HETATM   36  H4  UNL     1      -2.114   1.723  -1.056  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.049   2.843  -3.152  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.866   1.663  -5.177  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.628  -0.679  -5.004  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.176  -3.790   0.270  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.461  -3.609   0.695  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.123   1.731  -1.003  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.188  -0.014  -1.626  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.623  -0.483   0.391  1.00  0.00           H  
HETATM   45  H13 UNL     1       5.801   1.955  -0.571  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.830   1.604  -2.093  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.586  -0.516  -2.316  1.00  0.00           H  
HETATM   48  H16 UNL     1       7.031   0.247  -1.551  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.969  -0.895   1.763  1.00  0.00           H  
HETATM   50  H18 UNL     1       6.385   0.634   0.900  1.00  0.00           H  
HETATM   51  H19 UNL     1       3.581  -0.527   1.248  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.327   1.085   1.737  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.967   1.489   1.882  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.019   2.496   0.633  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    6
CONECT    3    4
CONECT    4    5    5
CONECT    5    6   21
CONECT    6    7
CONECT    7    8   11   11
CONECT    8    9
CONECT    9   10   10   32
CONECT   10   11   22
CONECT   11   12
CONECT   12   13   20   20
CONECT   13   14   14   18
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19
CONECT   20   21
CONECT   21   40   41
CONECT   22   23   42   43
CONECT   23   24   32   44
CONECT   24   25   25   26
CONECT   26   27   31
CONECT   27   28   45   46
CONECT   28   29   47   48
CONECT   29   30
CONECT   30   31   49   50
CONECT   31   51   52
CONECT   32   53   54
END

HMDB0249083
     RDKit          3D
Bepafant
 54 59  0  0  0  0  0  0  0  0999 V2000
   -3.5588    0.1595    4.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139   -0.9989    3.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -1.9685    3.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -2.8119    2.6265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -2.4104    1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -1.2943    2.3966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -0.5113    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.3070    2.7563 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.8099    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    0.3227    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -0.3644    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -0.9417   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -0.1929   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    1.0837   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    1.8014   -3.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    1.1432   -4.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650   -0.1566   -4.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -0.8341   -2.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -2.5015   -2.7777 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220   -2.0868   -0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -3.0383    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    0.6732   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.5025   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.9340   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    1.4009   -2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    0.8155   -0.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967    1.2312   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -0.0470   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -0.9145   -0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -0.2709    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938    0.2819    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    1.5111    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542    1.0222    3.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    0.4932    4.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065   -0.1058    5.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    1.7228   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    2.8428   -3.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    1.6628   -5.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.6792   -5.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -3.7901    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -3.6090    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    1.7310   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -0.0141   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -0.4827    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011    1.9545   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    1.6043   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   -0.5157   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    0.2470   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690   -0.8953    1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    0.6345    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -0.5268    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    1.0845    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    1.4892    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    2.4961    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 12 20  2  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 23 32  1  0
  6  2  1  0
 11  7  2  0
 18 13  1  0
 31 26  1  0
 21  5  1  0
 32  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 30 49  1  0
 30 50  1  0
 31 51  1  0
 31 52  1  0
 32 53  1  0
 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(2-Chlorophenyl)-8,9-dihydro-1-methyl-8-(4-morpholinylcarbonyl)-4H,7H-cyclopenta(4,5)thieno(3,5-F)(1,2,4)triazolo(4,3-a)(1,4)diazepine	HMDB

Chemical Formula

C₂₃H₂₂ClN₅O₂S

Average Molecular Weight

467.97

Monoisotopic Molecular Weight

467.1182738

IUPAC Name

9-(2-chlorophenyl)-3-methyl-13-(morpholine-4-carbonyl)-16-thia-2,4,5,8-tetraazatetracyclo[8.6.0.0^{2,6}.0^{11,15}]hexadeca-1(10),3,5,8,11(15)-pentaene

Traditional Name

9-(2-chlorophenyl)-3-methyl-13-(morpholine-4-carbonyl)-16-thia-2,4,5,8-tetraazatetracyclo[8.6.0.0^{2,6}.0^{11,15}]hexadeca-1(10),3,5,8,11(15)-pentaene

CAS Registry Number

Not Available

SMILES

CC1=NN=C2CN=C(C3=C(SC4=C3CC(C4)C(=O)N3CCOCC3)N12)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C23H22ClN5O2S/c1-13-26-27-19-12-25-21(15-4-2-3-5-17(15)24)20-16-10-14(11-18(16)32-23(20)29(13)19)22(30)28-6-8-31-9-7-28/h2-5,14H,6-12H2,1H3

InChI Key

FWYVRZOREBYLCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienodiazepines

Sub Class

Not Available

Direct Parent

Thienodiazepines

Alternative Parents

Substituents

Thieno-para-diazepine
Para-diazepine
Halobenzene
Chlorobenzene
Morpholine
Oxazinane
Aryl chloride
Benzenoid
Aryl halide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Thiophene
Azole
Heteroaromatic compound
1,2,4-triazole
Ketimine
Carboxamide group
Oxacycle
Carboxylic acid derivative
Azacycle
Dialkyl ether
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Imine
Carbonyl group
Organooxygen compound
Organohalogen compound
Organochloride
Organonitrogen 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	2.98	ALOGPS
logP	2.75	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	18.49	ChemAxon
pKa (Strongest Basic)	4.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.89 m³·mol⁻¹	ChemAxon
Polarizability	47.5 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]-	233.374	30932474
DeepCCS	[M+Na]+	208.518	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bepafant	CC1=NN=C2CN=C(C3=C(SC4=C3CC(C4)C(=O)N3CCOCC3)N12)C1=CC=CC=C1Cl	4746.4	Standard polar	33892256
Bepafant	CC1=NN=C2CN=C(C3=C(SC4=C3CC(C4)C(=O)N3CCOCC3)N12)C1=CC=CC=C1Cl	4109.5	Standard non polar	33892256
Bepafant	CC1=NN=C2CN=C(C3=C(SC4=C3CC(C4)C(=O)N3CCOCC3)N12)C1=CC=CC=C1Cl	4284.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bepafant GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9104100000-45ecb4e99215be0e178d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bepafant 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 - Bepafant 10V, Positive-QTOF	splash10-014i-0000900000-93dec975fafcbb12f63e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bepafant 20V, Positive-QTOF	splash10-00lr-0008900000-b73d8bd22fb925cdfd16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bepafant 40V, Positive-QTOF	splash10-03di-3903300000-6ff34cfbd483ad1a35a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bepafant 10V, Negative-QTOF	splash10-014i-0000900000-ff27b5b91a90688a968c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bepafant 20V, Negative-QTOF	splash10-0159-4003900000-3939fc6a56da194d96ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bepafant 40V, Negative-QTOF	splash10-001i-7002900000-a781b5cafcbb34b67efc	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

59331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65923

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 Bepafant (HMDB0249083)

MOL for HMDB0249083 (Bepafant)

3D MOL for HMDB0249083 (Bepafant)

3D SDF for HMDB0249083 (Bepafant)

3D-SDF for HMDB0249083 (Bepafant)

PDB for HMDB0249083 (Bepafant)

3D PDB for HMDB0249083 (Bepafant)

SMILES for HMDB0249083 (Bepafant)

INCHI for HMDB0249083 (Bepafant)

Structure for HMDB0249083 (Bepafant)

3D Structure for HMDB0249083 (Bepafant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra