Mrv1902 03021918242D          

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M  END
> <DATABASE_ID>
DB04868

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN(C=N1)C1=CC(NC(=O)C2=CC=C(C)C(NC3=NC=CC(=N3)C3=CN=CC=C3)=C2)=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)

> <INCHI_KEY>
HHZIURLSWUIHRB-UHFFFAOYSA-N

> <FORMULA>
C28H22F3N7O

> <MOLECULAR_WEIGHT>
529.5158

> <EXACT_MASS>
529.183792976

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
52.34690394338325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
5.361539851000001

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.855869088033948

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.381894938219121

> <JCHEM_PKA_STRONGEST_BASIC>
5.92246125825737

> <JCHEM_POLAR_SURFACE_AREA>
97.62

> <JCHEM_REFRACTIVITY>
152.85009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nilotinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04868

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nilotinib

> <SYNONYMS>
Nilotinib; Nilotinibum

> <PRODUCTS>
Tasigna

> <SALTS>
Nilotinib hydrochloride monohydrate

$$$$