ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31601
CHEMBL31601
Compound Name REMIKIREN
ChEMBL Synonyms REMIKIREN
Max Phase 0
Trade Names
Molecular Formula C33H50N4O6S

Additional synonyms for CHEMBL31601 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2cnc[nH]2) ...
Download SMILES
Standard InChI InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7 ...
Download InChI
Standard InChI Key UXIGZRQVLGFTOU-VQXQMPIVSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL31601

Molecule Features

CHEMBL31601 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease0ATC

Clinical Data

ClinicalTrials.gov REMIKIREN
The Cochrane Collaboration REMIKIREN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
630.9 630.3451 3.1 15 161.48 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 1 10 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.68 6.7 3.81 3.66 2 44 0.2

Structural Alerts

There are 2 structural alerts for CHEMBL31601. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C09 - AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM
C09X - OTHER AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM
C09XA - Renin-inhibitors
C09XA01 - remikiren

ChemSpider ChemSpider:UXIGZRQVLGFTOU-VQXQMPIVSA-N
Wikipedia Remikiren

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31601



BindingDB 50077669
Brenda 18435
DrugBank DB00212
DrugCentral 4696
FDA SRS LC7FBL96A4
IBM Patent System 3776337AABF06A677664FEA1063E542D
Nikkaji J419.436E
PDBe REM
PubChem 6324659
PubChem: Thomson Pharma 14814325 14936674
SureChEMBL SCHEMBL156393 SCHEMBL19792404
ZINC ZINC000004217406

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