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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107779
CHEMBL2107779
Compound Name SEMAPIMOD
ChEMBL Synonyms SEMAPIMOD | CNI-1493
Max Phase 2
Trade Names
Molecular Formula C34H52N18O2

Additional synonyms for CHEMBL2107779 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C(=N/NC(=N)N)\c1cc(NC(=O)CCCCCCCCC(=O)Nc2cc(cc(c2)\C(=N\NC ...
Download SMILES
Standard InChI InChI=1S/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-5 ...
Download InChI
Standard InChI Key PWDYHMBTPGXCSN-VCBMUGGBSA-N

Sources

  • Clinical Candidates
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2107779

Molecule Features

CHEMBL2107779 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
MAP kinase p38 alpha inhibitor MAP kinase p38 alpha PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Crohn DiseaseD003424EFO:0000384Crohn's disease2ClinicalTrials

Clinical Data

ClinicalTrials.gov SEMAPIMOD
The Cochrane Collaboration SEMAPIMOD

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
744.9 744.4521 2.21 19 355.24 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 14 2 20 18 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.19 3.44 -.65 2 54 0.04

Structural Alerts

There are 15 structural alerts for CHEMBL2107779. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PWDYHMBTPGXCSN-VCBMUGGBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107779



ACToR 352513-83-8
DrugBank DB12094
FDA SRS 9SGW2H1K8P
Nikkaji J711.206H
PubChem 5745214
PubChem: Thomson Pharma 14766673
SureChEMBL SCHEMBL18758868 SCHEMBL6150586
ZINC ZINC000072266997

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/PWDYHMBTPGXCSN-VCBMUGGBSA-N spacer
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