Mrv1909 05201914262D          

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M  END
> <DATABASE_ID>
DB14773

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC2=C(C=C1)N=C(N2)[C@@H]1[C@H]2OC3=C(C=C(OC4=C5CCC(=O)NC5=NC=C4)C=C3)[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21-,22-/m0/s1

> <INCHI_KEY>
NGFFVZQXSRKHBM-FKBYEOEOSA-N

> <FORMULA>
C25H17F3N4O3

> <MOLECULAR_WEIGHT>
478.431

> <EXACT_MASS>
478.125274912

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.64957684336778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2R,3R,4S)-3-[6-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]-5-oxatricyclo[4.4.0.0^{2,4}]deca-1(6),7,9-trien-9-yl]oxy}-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.089530291000001

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.129520432414514

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.523254454383387

> <JCHEM_PKA_STRONGEST_BASIC>
5.726240998255387

> <JCHEM_POLAR_SURFACE_AREA>
89.13000000000001

> <JCHEM_REFRACTIVITY>
119.5914

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[8-({4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14773

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lifirafenib

> <SYNONYMS>
Lifirafenib

$$$$