Semapimod

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Semapimod
Accession Number
DB12094
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
CPSI-2364 FREE BASE
Product Ingredients
IngredientUNIICASInChI Key
Semapimod Mesylate8W415THB21872830-80-3CKWNYVLFZNKVGX-RTQZJKMDSA-N
Semapimod TetrahydrochlorideA16WYQ522A164301-51-3MAHASPGBAIQZLY-RTQZJKMDSA-N
Categories
UNII
9SGW2H1K8P
CAS number
352513-83-8
Weight
Average: 744.914
Monoisotopic: 744.452062986
Chemical Formula
C34H52N18O2
InChI Key
PWDYHMBTPGXCSN-VCBMUGGBSA-N
InChI
InChI=1S/C34H52N18O2/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)/b45-19+,46-20+,47-21+,48-22+
IUPAC Name
N,N'-bis({3,5-bis[(1E)-1-(carbamimidamidoimino)ethyl]phenyl})decanediamide
SMILES
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5745214
PubChem Substance
347828398
ChemSpider
4676528
ChEMBL
CHEMBL2107779
Wikipedia
Semapimod

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableCrohn's Disease (CD)1
2CompletedTreatmentCrohn's Disease (CD)3
2TerminatedTreatmentCrohn's Disease (CD)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0377 mg/mLALOGPS
logP1.47ALOGPS
logP0.49ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)13.48ChemAxon
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
Polarizability83.66 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Anilides
Alternative Parents
N-arylamides / Fatty amides / Secondary carboxylic acid amides / Guanidines / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Anilide / N-arylamide / Fatty amide / Fatty acyl / Carboxamide group / Guanidine / Secondary carboxylic acid amide / Carboxylic acid derivative / Organooxygen compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:20 / Updated on November 02, 2018 09:03