ORVEPITANT

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Synonyms
Status
Molecule Category Free-form
UNII IIU6V0W3JD

Structure

InChI Key XWNBGDJPEXZSQM-VZOBGQTKSA-N
Smiles 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
Number of Rotational Bond 4.0
Polar Surface Area 47.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

Mechanism of Action Action Reference
Neurokinin 1 receptor antagonist 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
- - - 0.03162-0.0631 -
Membrane receptor
- - - 0.03162-0.0631 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Callithrix jacchus
- - - 0.03981 -
Homo sapiens
- - - 0.0631-940 -
Meriones unguiculatus
- - - 0.03162 -

Target Conservation

Protein: Neurokinin 1 receptor
Description: Substance-P receptor
Organism : Homo sapiens
P25103 ENSG00000115353

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL2105667
DrugBank DB12427
FDA SRS IIU6V0W3JD
PubChem 9852175
SureChEMBL SCHEMBL1421784
ZINC ZINC000056898864
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