ORVEPITANT

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: IIU6V0W3JD

Structure
InChI Key XWNBGDJPEXZSQM-VZOBGQTKSA-N
Smile Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI
InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H35F7N4O2
Molecular Weight 628.63
AlogP 6.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 47.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Neurokinin 1 receptor antagonist 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) Neurokinin receptor
- - - 0 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) PAF receptor
- - - 2270 -
Membrane receptor
- - - 0 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Stress Disorders, Post-Traumatic 2 D013313 ClinicalTrials
Depressive Disorder, Major 2 D003865 ClinicalTrials
Depressive Disorder 2 D003866 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 579475-18-6
ChEMBL CHEMBL2105667
DrugBank DB12427
FDA SRS IIU6V0W3JD
PubChem 9852175
SureChEMBL SCHEMBL1421784
ZINC ZINC000056898864
CONTENTS