SRX246

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

Structure
InChI Key ZPKHVQNRKMCYGL-AFAPVMNMSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Vasopressin V1a receptor 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
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Indications

Mesh Heading Maximum Phase Mesh ID Reference
Stress Disorders, Post-Traumatic 2 D013313 ClinicalTrials
Huntington Disease 2 D006816 ClinicalTrials
Mood Disorders 2 D019964 ClinicalTrials
Anxiety 1 D001007 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL244243
ZINC ZINC000095607555
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