Mrv2304 09272321232D          

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M  END
> <DATABASE_ID>
DB18515

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(C(C)C)C(=O)C1=CC(F)=CC=C1OC1=CN=CN=C1N1CC2(C1)CCN(C[C@H]1CC[C@@H](CC1)NS(=O)(=O)CC)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3/t24-,26-

> <INCHI_KEY>
FRVSRBKUQZKTOW-YOCNBXQISA-N

> <FORMULA>
C32H47FN6O4S

> <MOLECULAR_WEIGHT>
630.82

> <EXACT_MASS>
630.336353354

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.8145572841455446

> <JCHEM_AVERAGE_POLARIZABILITY>
69.55042778743552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethyl-5-fluoro-N-(propan-2-yl)-2-{[4-(7-{[(1r,4r)-4-ethanesulfonamidocyclohexyl]methyl}-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy}benzamide

> <JCHEM_LOGP>
3.3701884933333326

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.810824092551416

> <JCHEM_PKA_STRONGEST_BASIC>
9.348380259966476

> <JCHEM_POLAR_SURFACE_AREA>
107.97

> <JCHEM_REFRACTIVITY>
171.87919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-ethyl-5-fluoro-N-isopropyl-2-{[4-(7-{[(1r,4r)-4-ethanesulfonamidocyclohexyl]methyl}-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18515

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Revumenib

> <SYNONYMS>
Benzamide, n-ethyl-2-((4-(7-((trans-4-((ethylsulfonyl)amino)cyclohexyl)methyl)-2,7-diazaspiro(3.5)non-2-yl)-5-pyrimidinyl)oxy)-5-fluoro-n-(1-methylethyl)-

> <SALTS>
Revumenib sesquifumarate

$$$$