Semapimod tetrahydrochlorideProduct ingredient for Semapimod
- Name
- Semapimod tetrahydrochloride
- Drug Entry
- Semapimod
Semapimod has been used in trials studying the treatment of Crohn Disease.
- Accession Number
- DBSALT002134
- Structure
Structure for Semapimod tetrahydrochloride (DBSALT002134)
- Synonyms
- Semapimod HCl / Semapimod hydrochloride
- External IDs
- AXD 455 / CNI-1493 / CNI1493
- UNII
- A16WYQ522A
- CAS Number
- 164301-51-3
- Weight
- Average: 890.75
Monoisotopic: 888.3587739 - Chemical Formula
- C34H56Cl4N18O2
- InChI Key
- MAHASPGBAIQZLY-RTQZJKMDSA-N
- InChI
- InChI=1S/C34H52N18O2.4ClH/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42;;;;/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52);4*1H/b45-19+,46-20+,47-21+,48-22+;;;;
- IUPAC Name
- N,N'-bis({3,5-bis[(1E)-1-(carbamimidamidoimino)ethyl]phenyl})decanediamide tetrahydrochloride
- SMILES
- Cl.Cl.Cl.Cl.C\C(=N/NC(N)=N)C1=CC(=CC(NC(=O)CCCCCCCCC(=O)NC2=CC(=CC(=C2)C(\C)=N\NC(N)=N)C(\C)=N\NC(N)=N)=C1)C(\C)=N\NC(N)=N
- External Links
- ChemSpider
- 7832209
- Predicted Properties
Property Value Source Water Solubility 0.0377 mg/mL ALOGPS logP 1.47 ALOGPS logP 0.49 Chemaxon logS -4.3 ALOGPS pKa (Strongest Basic) 7.88 Chemaxon Physiological Charge 3 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 14 Chemaxon Polar Surface Area 355.24 Å2 Chemaxon Rotatable Bond Count 19 Chemaxon Refractivity 296.54 m3·mol-1 Chemaxon Polarizability 84.11 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon