DPM-1001 maleateProduct ingredient for DPM-1001
- Name
- DPM-1001 maleate
- Drug Entry
- DPM-1001
- Accession Number
- DBSALT003447
- Structure
Structure for DPM-1001 maleate (DBSALT003447)
- Synonyms
- Cholan-24-oic acid, 7-hydroxy-3-[[4-[(2-pyridinylmethyl)amino]butyl]amino]-, methyl ester, (3β,5α,7α)-, maleate / Methyl (3β,5α,7α)-7-hydroxy-3-[[4-[(2-pyridinylmethyl)amino]butyl]amino]cholan-24-oate maleate / Methyl 4-((3S,5R,7R,8R,9S,10S,13R,14S,17S)-7-hydroxy-10, 13-dimethyl-3-((4-((pyridin-3- ylmethyl)amino)butyl)amino) hexadecahydro-1H-cyclopenta[a]phenanthren-17-y1) pentanoate maleate
- UNII
- L9WM369CNT
- CAS Number
- Not Available
- Weight
- Average: 683.931
Monoisotopic: 683.450951316 - Chemical Formula
- C39H61N3O7
- InChI Key
- NTXWBNSIMHWLJT-YVHOHTCSSA-N
- InChI
- InChI=1S/C35H57N3O3.C4H4O4/c1-24(10-13-32(40)41-4)28-11-12-29-33-30(15-17-35(28,29)3)34(2)16-14-26(21-25(34)22-31(33)39)37-20-8-7-18-36-23-27-9-5-6-19-38-27;5-3(6)1-2-4(7)8/h5-6,9,19,24-26,28-31,33,36-37,39H,7-8,10-18,20-23H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-,25-,26+,28-,29+,30+,31-,33+,34+,35-;/m1./s1
- IUPAC Name
- (2E)-but-2-enedioic acid; methyl (4R)-4-[(1R,3aS,3bR,4R,5aR,7S,9aS,9bS,11aR)-4-hydroxy-9a,11a-dimethyl-7-[(4-{[(pyridin-2-yl)methyl]amino}butyl)amino]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
- SMILES
- OC(=O)\C=C\C(O)=O.[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)NCCCCNCC1=CC=CC=N1)[C@H](C)CCC(=O)OC
- External Links
- Not Available
- Predicted Properties
Property Value Source logP 4.99 Chemaxon pKa (Strongest Basic) 11.55 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 83.48 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 164.64 m3·mol-1 Chemaxon Polarizability 70.64 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon