Mrv1909 05201914502D          

 38 42  0  0  0  0            999 V2000
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   -1.4795   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -2.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.7992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -2.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -3.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15110

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=CC(NC2=NC=C3CCC4=C(N(CCO)N=C4C(N)=O)C3=N2)=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)

> <INCHI_KEY>
QHLVBNKYJGBCQJ-UHFFFAOYSA-N

> <FORMULA>
C24H27F3N8O3

> <MOLECULAR_WEIGHT>
532.5182

> <EXACT_MASS>
532.215821385

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.02420628316443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-hydroxyethyl)-8-{[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino}-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxamide

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
3.0451646303333337

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.704824536003702

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.650886435468605

> <JCHEM_PKA_STRONGEST_BASIC>
7.810850605224643

> <JCHEM_POLAR_SURFACE_AREA>
134.66

> <JCHEM_REFRACTIVITY>
141.52749999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.22e-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>
DB15110

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Onvansertib

> <SYNONYMS>
1-(2-Hydroxyethyl)-8-((5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl)amino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide; Onvansertib

> <SALTS>
Onvansertib fumarate

$$$$