RELCOVAPTAN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII C1GL8G6G0O

Structure

InChI Key CEBYCSRFKCEUSW-NAYZPBBASA-N
Smiles COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3[C@](O)(c3ccccc3Cl)[C@@H]2C(=O)N2CCC[C@H]2C(N)=O)cc1OC
InChI
InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H27Cl2N3O7S
Molecular Weight 620.51
AlogP 3.3
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 139.47
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Oxytocin receptor antagonist ANTAGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Vasopressin and oxytocin receptor
- 13 - 0.19-285 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 13 - 0.19-1.48 -

Target Conservation

Protein: Oxytocin receptor
Description: Oxytocin receptor
Organism : Homo sapiens
P30559 ENSG00000180914
Protein: Vasopressin V1a receptor
Description: Vasopressin V1a receptor
Organism : Homo sapiens
P37288 ENSG00000166148

Cross References

Resources Reference
ChEBI 93701
ChEMBL CHEMBL419667
DrugBank DB13929
FDA SRS C1GL8G6G0O
Guide to Pharmacology 2200
PubChem 60943
SureChEMBL SCHEMBL4387208
ZINC ZINC000003931527
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