Mrv1909 05201914342D          

 33 37  0  0  0  0            999 V2000
   -5.7623   11.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   11.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062   10.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569   12.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118   13.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   13.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   13.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319   12.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   11.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   11.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   11.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   10.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   10.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    9.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482    8.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277    8.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838    8.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    7.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344    6.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    5.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    5.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    5.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370    4.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    5.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370    3.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904    5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398    7.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042    7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892    8.6589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   10.9200    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 31 32  1  0  0  0  0
 13 33  2  0  0  0  0
  9 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14916

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1C=NN=C1C1=CC=CC(NC(=O)C2=CC(N3C=NC(=C3)C3CC3)=C(C)C=C2F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)

> <INCHI_KEY>
YIDDLAAKOYYGJG-UHFFFAOYSA-N

> <FORMULA>
C24H24FN7O

> <MOLECULAR_WEIGHT>
445.502

> <EXACT_MASS>
445.202636584

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.85372296943408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.101127869999999

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.8581445865121

> <JCHEM_PKA_STRONGEST_BASIC>
5.750767147640402

> <JCHEM_POLAR_SURFACE_AREA>
90.52000000000001

> <JCHEM_REFRACTIVITY>
146.90949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14916

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Selonsertib

> <SYNONYMS>
5-(4-Cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide; 5-(4-Cyclopropyl-1H-imidazol-l-yl)-2-fluoro-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide; BENZAMIDE, 5-(4-CYCLOPROPYL-1H-IMIDAZOL-1-YL)-2-FLUORO-4-METHYL-N-(6-(4-(1-METHYLETHYL)-4H-1,2,4-TRIAZOL-3-YL)-2-PYRIDINYL); Selonsertib

$$$$