EP-0042 fumarateProduct ingredient for EP-0042
- Name
- EP-0042 fumarate
- Drug Entry
- EP-0042
- Accession Number
- DBSALT003420
- Structure
Structure for EP-0042 fumarate (DBSALT003420)
- Synonyms
- 3H-Imidazo[4,5-b]pyridine, 6-chloro-7-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]-2-(1,3-dimethyl-1H-pyrazol-4-yl)-, (2E)-2-butenedioate (1:1) / 6-Chloro-7-[4-[4-chlorophenyl)methyl]piperazin-1-yl]-2-(1,3-dimethylpyrazol-4-yl)-3H- imidazo[4,5-b]pyridine-3-ium fumarate / CCT-241736 fumarate / EP0042 fumarate
- UNII
- 4MJB6Z5H4F
- CAS Number
- 2699074-89-8
- Weight
- Average: 572.45
Monoisotopic: 571.1501578 - Chemical Formula
- C26H27Cl2N7O4
- InChI Key
- UIMZDXQNEDHRLZ-WLHGVMLRSA-N
- InChI
- InChI=1S/C22H23Cl2N7.C4H4O4/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15;5-3(6)1-2-4(7)8/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1+
- IUPAC Name
- (2E)-but-2-enedioic acid; 1-[6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-4-[(4-chlorophenyl)methyl]piperazine
- SMILES
- OC(=O)\C=C\C(O)=O.CN1C=C(C(C)=N1)C1=NC2=C(N3CCN(CC4=CC=C(Cl)C=C4)CC3)C(Cl)=CN=C2N1
- External Links
- Not Available
- Predicted Properties
Property Value Source logP 3.75 Chemaxon pKa (Strongest Acidic) 9.66 Chemaxon pKa (Strongest Basic) 8.13 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 65.87 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 146.06 m3·mol-1 Chemaxon Polarizability 48.19 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