Details of the Drug

General Information of Drug (ID: DM5VH6U)

Drug Name

Serlopitant

Synonyms

VPD-737; UNII-277V92K32B; CHEMBL447955; 860642-69-9; 277V92K32B; 3-((3aR,4R,5S,7aS)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)hexahydro-1H-isoindol-2(3H)-yl)cyclopent-2-enone; Serlopitant [USAN:INN]; VPD 737; Serlopitant (USAN); SCHEMBL3183159; GTPL9280; mk-0594; FLNYCRJBCNNHRH-OIYLJQICSA-N; BDBM50277511; compound 17 (Jiang et al. 2009); DB12973; D09378; 3-[(3aR,4R,5S,7aS)-5-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)octahydro-1H-isoindol-2-yl]cyclopent-2-en-1-one

Indication

Disease Entry	ICD 11	Status	REF
Prurigo nodularis	EC91.0	Phase 3	[1]
Psoriasis vulgaris	EA90	Phase 2	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

555.5

Logarithm of the Partition Coefficient (xlogp)

6.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C29H28F7NO2
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
Canonical SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2CC[C@@H]3CN(C[C@H]3[C@@H]2C4=CC=C(C=C4)F)C5=CC(=O)CC5
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
InChIKey: FLNYCRJBCNNHRH-OIYLJQICSA-N