Mrv2304 09152322532D          

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M  END
> <DATABASE_ID>
DB18314

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@H](CC1)N(C)C)[C@@]1(C)OC2=C(O1)C(C)=C(C=C2Cl)C(=O)NCC1=C(C)C=C(C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)/t17-,18-,26-/m0/s1

> <INCHI_KEY>
SSDRNUPMYCFXGM-UYPAYLBCSA-N

> <FORMULA>
C26H34ClN3O4

> <MOLECULAR_WEIGHT>
488.03

> <EXACT_MASS>
487.2237843

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.358574892302839

> <JCHEM_AVERAGE_POLARIZABILITY>
54.04079546529877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-7-chloro-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-2,4-dimethyl-2-[(1r,4R)-4-(dimethylamino)cyclohexyl]-2H-1,3-benzodioxole-5-carboxamide

> <JCHEM_LOGP>
3.374723020985459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.661395259698788

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.69672165275948

> <JCHEM_PKA_STRONGEST_BASIC>
10.755017842660534

> <JCHEM_POLAR_SURFACE_AREA>
79.9

> <JCHEM_REFRACTIVITY>
135.8093

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-[(1r,4R)-4-(dimethylamino)cyclohexyl]-1,3-benzodioxole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18314

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Valemetostat

> <SYNONYMS>
Ezh1/2 inhibitor ds-3201

> <SALTS>
Valemetostat tosylate

$$$$