Semapimod mesylateProduct ingredient for Semapimod

Name
Semapimod mesylate
Drug Entry
Semapimod

Semapimod has been used in trials studying the treatment of Crohn Disease.

Accession Number
DBSALT002135
Structure
Synonyms
Not Available
UNII
8W415THB21
CAS Number
872830-80-3
Weight
Average: 1129.31
Monoisotopic: 1128.404523638
Chemical Formula
C38H68N18O14S4
InChI Key
CKWNYVLFZNKVGX-RTQZJKMDSA-N
InChI
InChI=1S/C34H52N18O2.4CH4O3S/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;4*1-5(2,3)4/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*1H3,(H,2,3,4)/b45-19+,46-20+,47-21+,48-22+;;;;
IUPAC Name
N,N'-bis({3,5-bis[(1E)-1-(carbamimidamidoimino)ethyl]phenyl})decanediamide; tetrakis(methanesulfonic acid)
SMILES
CS(O)(=O)=O.CS(O)(=O)=O.CS(O)(=O)=O.CS(O)(=O)=O.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
ChemSpider
32698637
Predicted Properties
PropertyValueSource
Water Solubility0.0377 mg/mLALOGPS
logP1.47ALOGPS
logP0.49Chemaxon
logS-4.3ALOGPS
pKa (Strongest Basic)7.88Chemaxon
Physiological Charge3Chemaxon
Hydrogen Acceptor Count18Chemaxon
Hydrogen Donor Count14Chemaxon
Polar Surface Area355.24 Å2Chemaxon
Rotatable Bond Count19Chemaxon
Refractivity296.54 m3·mol-1Chemaxon
Polarizability84.11 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon