SRX246

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Synonyms
Status
Molecule Category Free-form

Structure

InChI Key ZPKHVQNRKMCYGL-AFAPVMNMSA-N
Smiles C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1cccc(C(F)(F)F)c1
InChI
InChI=1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,47,53)/b19-18+/t29-,35-,36-,37-,39+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H48F3N5O5
Molecular Weight 771.88
AlogP 6.6
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 102.5
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 56.0

Pharmacology

Mechanism of Action Action Reference
Vasopressin V1a 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
- - - 1.27 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 1.27 -

Target Conservation

Protein: Vasopressin V1a receptor
Description: Vasopressin V1a receptor
Organism : Homo sapiens
P37288 ENSG00000166148

Cross References

Resources Reference
ChEMBL CHEMBL244243
ZINC ZINC000095607555
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