Mrv1909 07252216072D          

 25 28  0  0  1  0            999 V2000
    0.6529   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -0.8590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0818   -1.2716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0818   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -0.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -0.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -0.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -0.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838   -1.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    1.6159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    2.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962    1.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  1  0  0  0
  7  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 10  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 15  1  0  0  0  0
 19 15  2  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16849

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C=N1)C1=C2C(=O)NCC2=C(F)C(N[C@@H]2CCCC[C@@H]2N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1

> <INCHI_KEY>
MJHOMTRKVMKCNE-NWDGAFQWSA-N

> <FORMULA>
C17H21FN6O

> <MOLECULAR_WEIGHT>
344.394

> <EXACT_MASS>
344.176087483

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9987861860287778

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86164224914821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1H,2H,3H-pyrrolo[3,4-c]pyridin-3-one

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.8694755173333333

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.384910895691752

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.700332450114729

> <JCHEM_PKA_STRONGEST_BASIC>
9.91452284199706

> <JCHEM_POLAR_SURFACE_AREA>
97.85999999999999

> <JCHEM_REFRACTIVITY>
104.85529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16849

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mivavotinib

> <SYNONYMS>
6-{[(1r,2s)-2-Aminocyclohexyl]amino}-7-Fluoro-4-(1-Methyl-1h-Pyrazol-4-Yl)-1,2-Dihydro-3h-Pyrrolo[3,4-C]pyridin-3-One; Mivavotinib

> <SALTS>
Mivavotinib citrate; Mivavotinib hydrochloride

$$$$