SERLOPITANT

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Synonyms
Status
Molecule Category Free-form
UNII 277V92K32B
EPA CompTox DTXSID701006599

Structure

InChI Key FLNYCRJBCNNHRH-OIYLJQICSA-N
Smiles C[C@@H](O[C@H]1CC[C@@H]2CN(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI
InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28F7NO2
Molecular Weight 555.53
AlogP 7.68
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 29.54
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 39.0

Pharmacology

Mechanism of Action Action Reference
Neurokinin 1 receptor antagonist ANTAGONIST PubMed Other
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
- 0.06-9.5 - 2.4-2.4 5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Gerbillinae
- 6-7.7 - - -
Homo sapiens
- 0.06-9.5 - 2.4-2.4 5

Target Conservation

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

Cross References

Resources Reference
CAS NUMBER 860642-69-9
ChEMBL CHEMBL447955
DrugBank DB12973
FDA SRS 277V92K32B
Guide to Pharmacology 9280
PubChem 23653789
SureChEMBL SCHEMBL3183159
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