Mrv1909 05201914252D          

 30 33  0  0  0  0            999 V2000
    5.9705    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635    2.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    1.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676    1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196    0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5647   -0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7841   -1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5292   -1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042   -1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6687   -0.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2208    0.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    3.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045    2.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525    3.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    4.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    4.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    3.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734    4.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    4.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7353    5.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9902    5.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7972    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    5.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0943    4.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  3  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14765

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1=CC=C(C=C1)C1(CCCC1)C#N)C1=CC=CN=C1NCC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)

> <INCHI_KEY>
WPEWQEMJFLWMLV-UHFFFAOYSA-N

> <FORMULA>
C24H23N5O

> <MOLECULAR_WEIGHT>
397.482

> <EXACT_MASS>
397.190260381

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.35985457066071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(1-cyanocyclopentyl)phenyl]-2-{[(pyridin-4-yl)methyl]amino}pyridine-3-carboxamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
4.291603706000001

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.59018828850121

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.229085280727986

> <JCHEM_PKA_STRONGEST_BASIC>
5.40537707671051

> <JCHEM_POLAR_SURFACE_AREA>
90.7

> <JCHEM_REFRACTIVITY>
119.15979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[8-({4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14765

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Rivoceranib

> <SYNONYMS>
Apatinib; Rivoceranib; YN968D1 free base

> <SALTS>
Rivoceranib mesylate

$$$$