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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL419667
CHEMBL419667
Compound Name RELCOVAPTAN
ChEMBL Synonyms SR-49059 | TDI 0134 | Relcovaptan
Max Phase 2
Trade Names
Molecular Formula C28H27Cl2N3O7S

Additional synonyms for CHEMBL419667 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1OC)S(=O)(=O)N2[C@@H](C(=O)N3CCC[C@H]3C(=O)N)[C@@] ...
Download SMILES
Standard InChI InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(3 ...
Download InChI
Standard InChI Key CEBYCSRFKCEUSW-NAYZPBBASA-N

Sources

  • Clinical Candidates
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL419667

Molecule Features

CHEMBL419667 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Oxytocin receptor antagonist Oxytocin receptor PubMed PubMed
Vasopressin V1a receptor antagonist Vasopressin V1a receptor PubMed PubMed

Clinical Data

ClinicalTrials.gov RELCOVAPTAN
The Cochrane Collaboration RELCOVAPTAN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL419667. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4037 Carnitine palmitoyltransferase 2 Rattus norvegicus 0.915
CHEMBL3238 Carnitine palmitoyltransferase 2 Homo sapiens 0.303

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
620.5 619.0947 3.35 7 147.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 1 10 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.95 - .9 .9 3 41 0.41

Structural Alerts

There are 2 structural alerts for CHEMBL419667. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CEBYCSRFKCEUSW-NAYZPBBASA-N
PubChem SID: 26753276
Wikipedia Relcovaptan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL419667



BindingDB 50114031
ChEBI 93701
eMolecules 29702913 36500398
FDA SRS C1GL8G6G0O
Guide to Pharmacology 3482 2200
IBM Patent System 45CD2949C5BA7F7E3ABEA162DFD8B72E
LINCS LSM-4185
Nikkaji J575.297C
PubChem 60943
PubChem: Thomson Pharma 14887572 14863085
SureChEMBL SCHEMBL4387208
ZINC ZINC000003931527

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