Mrv1909 11211903112D          

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   -2.1327   -2.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
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  1  2  1  6  0  0  0
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M  END
> <DATABASE_ID>
DB11851

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)[C@H]1CCN(CC2=C(C=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CN=CN=C3)=C2)C(F)(F)F)C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1

> <INCHI_KEY>
ZGBAJMQHJDFTQJ-DEOSSOPVSA-N

> <FORMULA>
C30H31F3N8O

> <MOLECULAR_WEIGHT>
576.6153

> <EXACT_MASS>
576.257292269

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
59.07368234265948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-({[4,5'-bipyrimidin]-2-yl}amino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamide

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.669410412666668

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.712888343314084

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.65505605863446

> <JCHEM_PKA_STRONGEST_BASIC>
9.06869340434784

> <JCHEM_POLAR_SURFACE_AREA>
99.17000000000002

> <JCHEM_REFRACTIVITY>
158.25980000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11851

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bafetinib

> <SYNONYMS>
Bafétinib; Bafetinib; Bafetinibum

$$$$