Mrv1652310201623492D          

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M  END
> <DATABASE_ID>
DB12282

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=CC=C(NC2=NC=C(C(NCC3=C(N=CC=N3)N(C)S(C)(=O)=O)=N2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)

> <INCHI_KEY>
FWLMVFUGMHIOAA-UHFFFAOYSA-N

> <FORMULA>
C20H21F3N8O3S

> <MOLECULAR_WEIGHT>
510.5

> <EXACT_MASS>
510.140942231

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.05486672746756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-4-{[4-({[3-(N-methylmethanesulfonamido)pyrazin-2-yl]methyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
0.7497206840000008

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.893058503386442

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.631270710415357

> <JCHEM_PKA_STRONGEST_BASIC>
4.033927316269392

> <JCHEM_POLAR_SURFACE_AREA>
142.1

> <JCHEM_REFRACTIVITY>
123.28059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-4-{[4-({[3-(N-methylmethanesulfonamido)pyrazin-2-yl]methyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12282

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Defactinib

> <SYNONYMS>
Defactinib; N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

> <SALTS>
Defactinib Hydrochloride

$$$$