serlopitant

Ligand id: 9280

Name: serlopitant

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 29.54
Molecular weight 555.2
XLogP 8.59
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
International Nonproprietary Names
INN number INN
8990 serlopitant
Synonyms
compound 17 (Jiang et al. 2009) [1] | VPD-737
Database Links
BindingDB Ligand 50277511
CAS Registry No. 860642-69-9 (source: WHO INN record)
ChEMBL Ligand CHEMBL447955
PubChem CID 23653789
Search Google for chemical match using the InChIKey FLNYCRJBCNNHRH-OIYLJQICSA-N
Search Google for chemicals with the same backbone FLNYCRJBCNNHRH
Search PubMed clinical trials serlopitant
Search PubMed titles serlopitant
Search PubMed titles/abstracts serlopitant
Search UniChem for chemical match using the InChIKey FLNYCRJBCNNHRH-OIYLJQICSA-N
Search UniChem for chemicals with the same backbone FLNYCRJBCNNHRH
Comments
Serlopitant is a potent, brain-penetrant neurokinin (NK1) receptor antagonist [1], being investigated for antiinflammatory action. It has more favourable pharmacology than the approved NK1 antagonist aprepitant.