Mrv2304 09062321262D          

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M  END
> <DATABASE_ID>
DB18016

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=CC(=C1C1=C(F)C(Cl)=CC(OC2CC2)=C1C#N)C1=CC=C2C(=O)NN=C(CN)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H18ClFN6O2/c1-31-22(20-15(8-26)19(33-12-3-4-12)7-17(24)21(20)25)16(10-28-31)11-2-5-13-14(6-11)18(9-27)29-30-23(13)32/h2,5-7,10,12H,3-4,9,27H2,1H3,(H,30,32)

> <INCHI_KEY>
BZKIOORWZAXIBA-UHFFFAOYSA-N

> <FORMULA>
C23H18ClFN6O2

> <MOLECULAR_WEIGHT>
464.89

> <EXACT_MASS>
464.1163797

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.118841775218398

> <JCHEM_AVERAGE_POLARIZABILITY>
44.298446420831795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-4-chloro-6-cyclopropoxy-3-fluorobenzonitrile

> <JCHEM_LOGP>
2.3340445026719356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.737000938670688

> <JCHEM_PKA_STRONGEST_BASIC>
8.177475312989376

> <JCHEM_POLAR_SURFACE_AREA>
118.32

> <JCHEM_REFRACTIVITY>
132.82649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-2-methylpyrazol-3-yl}-4-chloro-6-cyclopropoxy-3-fluorobenzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18016

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MRTX-1719

$$$$