Molecule ID: 3378093

IUPAC Name: [4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]-(1'-methylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-yl)methanone

Description: The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid with the secondary amino group of 1'-methyl-6,7-dihydro-5H-spiro[furo[2,3-f]indole-3,4'-piperidine]. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has a role as a serotonergic antagonist. It is an organic heterotetracyclic compound, an azaspiro compound, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a SB 224289(1+).

SMILES: Cc1nc(-c2ccc(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)c(C)c2)no1

SELFIES: [C][C][=N][C][Branch2][Branch1][S][C][=C][C][=C][Branch2][Ring2][P][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][O][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][O][Ring1][=N][C][=C][Ring2][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][P][=N][O][Ring2][Ring2][=Branch1]

InChI: InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3

Molecular Properties:
- Polar Surface Area: 71.7 Ų
- LogP: 5.6