Mrv0541 05031420062D          

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M  END
> <DATABASE_ID>
DB12550

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C1CCN(CC1)C1=NN=C(C2=CC=NN2C)C2=CC=CC=C12)C(=O)C1=C(C=C(F)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3

> <INCHI_KEY>
SZBGQDXLNMELTB-UHFFFAOYSA-N

> <FORMULA>
C26H24F4N6O

> <MOLECULAR_WEIGHT>
512.502

> <EXACT_MASS>
512.19477224

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0045644220010861635

> <JCHEM_AVERAGE_POLARIZABILITY>
49.202083895144725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
3.9771437726666696

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.6788121505165225

> <JCHEM_POLAR_SURFACE_AREA>
67.15

> <JCHEM_REFRACTIVITY>
145.0847

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12550

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Taladegib

> <SYNONYMS>
Taladegib

$$$$