Mrv2304 09152321542D          

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M  END
> <DATABASE_ID>
DB18297

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(NC2=CC=CN3C(=CN=C23)C#CC2=C(C)C=C(F)C(=C2)C(=O)NC2=CC(=CC(=C2)N2C=NC(C)=C2)C(C)(C)C#N)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C35H30FN9O/c1-22-11-31(36)30(34(46)42-26-13-25(35(3,4)20-37)14-29(15-26)44-18-23(2)39-21-44)12-24(22)8-9-28-17-38-33-32(7-6-10-45(28)33)41-27-16-40-43(5)19-27/h6-7,10-19,21,41H,1-5H3,(H,42,46)

> <INCHI_KEY>
ZYJGSUKMQPXJRU-UHFFFAOYSA-N

> <FORMULA>
C35H30FN9O

> <MOLECULAR_WEIGHT>
611.685

> <EXACT_MASS>
611.255734785

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.000010779085791

> <JCHEM_AVERAGE_POLARIZABILITY>
66.43947557274858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(1-cyano-1-methylethyl)-5-(4-methyl-1H-imidazol-1-yl)phenyl]-2-fluoro-4-methyl-5-(2-{8-[(1-methyl-1H-pyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl}ethynyl)benzamide

> <JCHEM_LOGP>
5.105646265666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.910945506703143

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.29261180415464

> <JCHEM_PKA_STRONGEST_BASIC>
6.206031611416076

> <JCHEM_POLAR_SURFACE_AREA>
117.85999999999999

> <JCHEM_REFRACTIVITY>
193.73349999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(1-cyano-1-methylethyl)-5-(4-methylimidazol-1-yl)phenyl]-2-fluoro-4-methyl-5-(2-{8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl}ethynyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18297

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
KF-1601

> <SYNONYMS>
Benzamide, N-[3-(1-cyano-1-methylethyl)-5-(4-methyl-1H-imidazol-1-yl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methyl-1H-pyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-; N-(3-(2-cyanopropan-2-yl)-5-(4-methyl-1H-imidazol-1-yl)phenyl)-2-fluoro-4-methyl-5-((8-((1-methyl-1H-pyrazol-4-yl)amino)imidazo[1,2-a]pyridin-3-yl)ethynyl)benzamide

> <SALTS>
KF-1601 dihydrochloride

$$$$