serlopitant   Click here for help

GtoPdb Ligand ID: 9280

Synonyms: compound 17 (Jiang et al. 2009) [1] | VPD-737
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: 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.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 29.54
Molecular weight 555.2
XLogP 7.15
No. Lipinski's rules broken 1
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Canonical SMILES O=C1CCC(=C1)N1CC2C(C1)C(C(CC2)OC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccc(cc1)F
Isomeric SMILES O=C1CCC(=C1)N1C[C@@H]2[C@@H](C1)[C@@H]([C@H](CC2)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccc(cc1)F
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8990 serlopitant
Synonyms Click here for help
compound 17 (Jiang et al. 2009) [1] | VPD-737
Database Links Click here for help
Specialist databases
GPCRdb Ligand serlopitant
Other databases
BindingDB Ligand 50277511
CAS Registry No. 860642-69-9 (source: WHO INN record)
ChEMBL Ligand CHEMBL447955
GtoPdb PubChem SID 318164799
PubChem CID 23653789
Search Google for chemical match using the InChIKey FLNYCRJBCNNHRH-OIYLJQICSA-N
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UniChem Compound Search for chemical match using the InChIKey FLNYCRJBCNNHRH-OIYLJQICSA-N
UniChem Connectivity Search for chemical match using the InChIKey FLNYCRJBCNNHRH-OIYLJQICSA-N