RELCOVAPTAN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: C1GL8G6G0O

Structure
InChI Key CEBYCSRFKCEUSW-NAYZPBBASA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Oxytocin receptor antagonist
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - -
Enzyme Transferase
- - - - 5.254
Enzyme
- - - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -7.22-8.92
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - - - 16.27
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Vasopressin and oxytocin receptor
- 13 - 0.19-2 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Free fatty acid receptor
4775.24 - - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - - 0.34
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - - 11.76
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - - 15.38
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - - 0.08
Membrane receptor
4775.24 13 - 0.19-2 0.08
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - - 2.92

Related Entries

Scaffolds

Cross References

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