Mrv0541 05041406392D          

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M  END
> <DATABASE_ID>
DB12381

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=CC2=CC(OC3=C(F)C=C(NC(=O)C4=CC=C(C)N(C4=O)C4=CC=C(F)C=C4)C=C3)=C(C=C12)C1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)

> <INCHI_KEY>
QHADVLVFMKEIIP-UHFFFAOYSA-N

> <FORMULA>
C30H22F2N6O3

> <MOLECULAR_WEIGHT>
552.5309

> <EXACT_MASS>
552.17214501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8309655854498057e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
55.08976458874893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.305952459333333

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.804658496816065

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.033833200569482

> <JCHEM_PKA_STRONGEST_BASIC>
2.2945331117947014

> <JCHEM_POLAR_SURFACE_AREA>
105.14

> <JCHEM_REFRACTIVITY>
163.6186

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12381

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Merestinib

> <SYNONYMS>
Merestinib

$$$$