Molecule ID: 135565545

IUPAC Name: (2R)-2-amino-2-cyclohexyl-N-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]acetamide

Description: The molecule is a diazepinoindole that is 8-amino-4,5-dihydro-6H-[1,2]diazepino[4,5,6-cd]indol-6-one which is substituted at position 2 by a 1-methylpyrazol-4-yl group and in which the amino group at position 8 has undergone condensation with the carboxy group of (2R)-2-cyclohexylglycine to give the corresponding carboxamide. It is an inhibitor of checkpoint kinase 1 (Chk 1). 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 amino acid amide, a member of pyrazoles and a diazepinoindole.

SMILES: Cn1cc(-c2[nH]c3cc(N=C(O)[C@H](N)C4CCCCC4)cc4c3c2C=NN=C4O)cn1

SELFIES: [C][N][C][=C][Branch2][Ring2][#Branch2][C][NH1][C][=C][C][Branch2][Ring1][C][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][P][C][=Ring2][Ring1][Ring2][C][=N][N][=C][Ring1][#Branch1][O][C][=N][Ring2][Ring1][=C]

InChI: InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: 1.5