Mrv1909 02142320352D          

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M  END
> <DATABASE_ID>
DB17525

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=CC2=C(OC3=CC=C(NC(=O)C4(CC4)C(=O)NC4=CC=C(F)C=C4)C=C3)C=CN=C2C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H25FN4O5/c1-31-26(35)22-15-21-23(16-25(22)38-2)32-14-11-24(21)39-20-9-7-19(8-10-20)34-28(37)29(12-13-29)27(36)33-18-5-3-17(30)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,35)(H,33,36)(H,34,37)

> <INCHI_KEY>
JSPCKALGNNVYOO-UHFFFAOYSA-N

> <FORMULA>
C29H25FN4O5

> <MOLECULAR_WEIGHT>
528.54

> <EXACT_MASS>
528.180898084

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02468480857153827

> <JCHEM_AVERAGE_POLARIZABILITY>
53.23867713350357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1-(4-fluorophenyl)-N'1-(4-{[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy}phenyl)cyclopropane-1,1-dicarboxamide

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.8900500736666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.850293809699338

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.278176249638252

> <JCHEM_PKA_STRONGEST_BASIC>
5.403297357835387

> <JCHEM_POLAR_SURFACE_AREA>
118.65

> <JCHEM_REFRACTIVITY>
143.63250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17525

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zanzalintinib

> <SYNONYMS>
XL092

$$$$