Molecule ID: 137333886

IUPAC Name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

Description: The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. A CDKL2 inhibitor (Kd = 63nM). It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, a secondary carboxamide, a member of pyridines and a N-methylpiperazine.

SMILES: CN1CCN(c2cc(C(O)=Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)ccn2)CC1

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

InChI: InChI=1S/C22H28N6O2S2/c1-22(2,3)16-12-24-18(30-16)14-31-19-13-25-21(32-19)26-20(29)15-5-6-23-17(11-15)28-9-7-27(4)8-10-28/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,26,29)

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 3.8