Mrv1909 05201914462D          

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M  END
> <DATABASE_ID>
DB15068

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C2C(OC3=CC=CC(NC(=O)NC4=NOC(=C4)C(C)(C)C(F)(F)F)=C3)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)

> <INCHI_KEY>
DKNUPRMJNUQNHR-UHFFFAOYSA-N

> <FORMULA>
C24H22F3N5O5

> <MOLECULAR_WEIGHT>
517.465

> <EXACT_MASS>
517.157303317

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.54513749407529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-[(6,7-dimethoxyquinazolin-4-yl)oxy]phenyl}-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.138361481333334

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.681227336871018

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.260121842048354

> <JCHEM_PKA_STRONGEST_BASIC>
2.9037719728015907

> <JCHEM_POLAR_SURFACE_AREA>
120.63

> <JCHEM_REFRACTIVITY>
129.50740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-02 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>
DB15068

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Agerafenib

> <SYNONYMS>
Agerafenib

$$$$