Valemetostat tosylateProduct ingredient for Valemetostat
- Name
- Valemetostat tosylate
- Drug Entry
- Valemetostat
- Accession Number
- DBSALT003443
- Structure
Structure for Valemetostat tosylate (DBSALT003443)
- Synonyms
- 1,3-BENZODIOXOLE-5-CARBOXAMIDE, 7-CHLORO-N-((1,2-DIHYDRO-4,6-DIMETHYL-2-OXO-3-PYRIDINYL)METHYL)-2-(TRANS-4-(DIMETHYLAMINO)CYCLOHEXYL)-2,4-DIMETHYL-, (2R)-, COMPD. WITH 4-METHYLBENZENESULFONATE (1:1)
- UNII
- 6N79I7X5II
- CAS Number
- 1809336-93-3
- Weight
- Average: 660.22
Monoisotopic: 659.2431996 - Chemical Formula
- C33H42ClN3O7S
- InChI Key
- JSBKGJUYSLVFPF-WJQUPPJOSA-N
- InChI
- InChI=1S/C26H34ClN3O4.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32);2-5H,1H3,(H,8,9,10)/t17-,18-,26-;/m1./s1
- IUPAC Name
- (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; 4-methylbenzene-1-sulfonic acid
- SMILES
- CC1=CC=C(C=C1)S(O)(=O)=O.[H][C@@]1(CC[C@@H](CC1)N(C)C)[C@@]1(C)OC2=C(Cl)C=C(C(=O)NCC3=C(C)C=C(C)NC3=O)C(C)=C2O1
- External Links
- ChemSpider
- 78317730
- ChEMBL
- CHEMBL4594405
- Predicted Properties
Property Value Source logP 3.37 Chemaxon pKa (Strongest Acidic) 11.7 Chemaxon pKa (Strongest Basic) 10.76 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 79.9 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 135.81 m3·mol-1 Chemaxon Polarizability 54.03 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon