Mrv2304 09082303162D          

 39 44  0  0  1  0            999 V2000
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    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB18028

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@]1(O)CCC2=CC=C(N=C12)N1N(CC=C)C(=O)C2=CN=C(NC3=CC=C(C=C3)N3CCN(C)CC3)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-7-9-22(10-8-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-11-6-20-12-13-29(39,5-2)25(20)32-24/h4,6-11,19,39H,1,5,12-18H2,2-3H3,(H,30,31,33)/t29-/m0/s1

> <INCHI_KEY>
OXTSYWDBUVRXFF-GDLZYMKVSA-N

> <FORMULA>
C29H34N8O2

> <MOLECULAR_WEIGHT>
526.645

> <EXACT_MASS>
526.280472367

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.396841155765771

> <JCHEM_AVERAGE_POLARIZABILITY>
59.10350314877638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(7R)-7-ethyl-7-hydroxy-5H,6H,7H-cyclopenta[b]pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-3-one

> <JCHEM_LOGP>
3.677500000000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.138239212703885

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.363987497602606

> <JCHEM_PKA_STRONGEST_BASIC>
8.723905935481714

> <JCHEM_POLAR_SURFACE_AREA>
100.96

> <JCHEM_REFRACTIVITY>
163.63349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(7R)-7-ethyl-7-hydroxy-5H,6H-cyclopenta[b]pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18028

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Azenosertib

> <SYNONYMS>
3h-pyrazolo(3,4-d)pyrimidin-3-one, 1-((7r)-7-ethyl-6,7-dihydro-7-hydroxy-5h-cyclopenta(b)pyridin-2-yl)-1,2-dihydro-6-((4-(4-methyl-1-piperazinyl)phenyl)amino)-2-(2-propen-1-yl)-

$$$$