Mrv1909 05201915062D          

 36 39  0  0  1  0            999 V2000
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   -2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15269

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C(=O)C1=CC(NC(=O)[C@H]2CCC(=O)N2C2CCN(CC3=CC=C(Cl)C(C)=C3)CC2)=NC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34ClN5O3/c1-17-13-19(5-6-22(17)28)16-32-11-9-21(10-12-32)33-23(7-8-25(33)34)26(35)30-24-15-20(14-18(2)29-24)27(36)31(3)4/h5-6,13-15,21,23H,7-12,16H2,1-4H3,(H,29,30,35)/t23-/m1/s1

> <INCHI_KEY>
DWKNOLCXIFYNFV-HSZRJFAPSA-N

> <FORMULA>
C27H34ClN5O3

> <MOLECULAR_WEIGHT>
512.05

> <EXACT_MASS>
511.2350177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.47852308138295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R)-1-{1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl}-5-oxopyrrolidine-2-amido]-N,N,6-trimethylpyridine-4-carboxamide

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.4432012686666673

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.68989020677119

> <JCHEM_PKA_STRONGEST_BASIC>
7.714601775236012

> <JCHEM_POLAR_SURFACE_AREA>
85.85

> <JCHEM_REFRACTIVITY>
142.79139999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 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>
DB15269

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ALK-4290

$$$$