Mrv1909 05201915122D          

 30 34  0  0  0  0            999 V2000
    0.0753   -0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -0.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    1.3466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722    0.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8571    0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5215   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  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
 12 13  1  0  0  0  0
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 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  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
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15310

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(=CC=C1)C1=C(N=C(CNC2=C(F)C=CC=C2)N1)C1=CN2N=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)

> <INCHI_KEY>
FJCDSQATIJKQKA-UHFFFAOYSA-N

> <FORMULA>
C22H18FN7

> <MOLECULAR_WEIGHT>
399.433

> <EXACT_MASS>
399.160771771

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.499255868993394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-fluoro-N-{[5-(6-methylpyridin-2-yl)-4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}-1H-imidazol-2-yl]methyl}aniline

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.3593069659999992

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.81958633177224

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.770075692215089

> <JCHEM_PKA_STRONGEST_BASIC>
4.585008358773501

> <JCHEM_POLAR_SURFACE_AREA>
83.79

> <JCHEM_REFRACTIVITY>
123.89680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-03 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>
DB15310

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vactosertib

> <SYNONYMS>
2-fluoro-N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline; Vactosertib

$$$$