Mrv1909 05201914312D          

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M  END
> <DATABASE_ID>
DB14860

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](OC1=CC(=NN=C1N)C(=O)NC1=CC=C(C=C1)C(=O)N1C[C@H](C)N[C@H](C)C1)C1=C(Cl)C=CC(F)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/t13-,14+,15-/m1/s1

> <INCHI_KEY>
GLYMPHUVMRFTFV-QLFBSQMISA-N

> <FORMULA>
C26H27Cl2FN6O3

> <MOLECULAR_WEIGHT>
561.44

> <EXACT_MASS>
560.1505723

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
57.07825968807862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-{4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]phenyl}pyridazine-3-carboxamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.948452426666668

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.314729972216462

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.81684262333371

> <JCHEM_PKA_STRONGEST_BASIC>
7.995266900610609

> <JCHEM_POLAR_SURFACE_AREA>
122.46999999999998

> <JCHEM_REFRACTIVITY>
147.72519999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-03 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>
DB14860

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ensartinib

> <SYNONYMS>
Ensartinib

$$$$