Revumenib sesquifumarateProduct ingredient for Revumenib
- Name
- Revumenib sesquifumarate
- Drug Entry
- Revumenib
- Accession Number
- DBSALT003460
- Structure
Structure for Revumenib sesquifumarate (DBSALT003460)
- 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)-, (2E)-2-BUTENEDIOATE (2:3) / trans N-ethyl-2-((4-(7-((4-(ethylsulfonamido)cyclohexyl)methyl)-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl)oxy)-5-fluoro-N-isopropylbenzamide sesquifumarate salt
- External IDs
- SNDX 50613 / SNDX 5613 / SNDX-50613 / SNDX-5613 / SNDX50613 / SNDX5613
- UNII
- 75HI05N8HS
- CAS Number
- 2169919-22-4
- Weight
- Average: 1609.86
Monoisotopic: 1608.705582535 - Chemical Formula
- C76H106F2N12O20S2
- InChI Key
- AXNUWYROYVRYIM-OQIJCFCCSA-N
- InChI
- InChI=1S/2C32H47FN6O4S.3C4H4O4/c2*1-5-39(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;3*5-3(6)1-2-4(7)8/h2*9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+/t2*24-,26-;;;
- IUPAC Name
- tris((2E)-but-2-enedioic acid); bis(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)
- SMILES
- OC(=O)\C=C\C(O)=O.OC(=O)\C=C\C(O)=O.OC(=O)\C=C\C(O)=O.CCN(C(C)C)C(=O)C1=CC(F)=CC=C1OC1=C(N=CN=C1)N1CC2(C1)CCN(C[C@H]1CC[C@@H](CC1)NS(=O)(=O)CC)CC2.CCN(C(C)C)C(=O)C1=CC(F)=CC=C1OC1=C(N=CN=C1)N1CC2(C1)CCN(C[C@H]1CC[C@@H](CC1)NS(=O)(=O)CC)CC2
- External Links
- ChEMBL
- CHEMBL4650278
- Predicted Properties
Property Value Source logP 3.37 Chemaxon pKa (Strongest Acidic) 11.81 Chemaxon pKa (Strongest Basic) 9.35 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 107.97 Å2 Chemaxon Rotatable Bond Count 26 Chemaxon Refractivity 171.88 m3·mol-1 Chemaxon Polarizability 69.55 Å3 Chemaxon Number of Rings 10 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon