Molecule ID: 16725726

IUPAC Name: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[[(3S)-piperidin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

Description: The molecule is a member of the class of imidazopyridines that is 4-(1-ethylimidazo[4,5-c]pyridin-4-yl)-2-methylbut-3-yn-2-ol carrying additional 2-(4-amino-1,2,5-oxadiazol-3-yl and [(3S)-piperidin-3-yl]methoxy substituents at positions 4 and 7 respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is an imidazopyridine, a member of piperidines, a 1,2,5-oxadiazole, an aromatic ether, a tertiary alcohol, an acetylenic compound, an aromatic amine and a primary amino compound.

SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21

SELFIES: [C][C][N][C][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][=N][C][=C][Branch1][O][C][#C][C][Branch1][C][C][Branch1][C][C][O][N][=C][C][Branch1][O][O][C][C@H1][C][C][C][N][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][Ring2][Ring1][=N]

InChI: InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: 0.3