Molecule ID: 53239799

IUPAC Name: 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydrochloride

Description: The molecule is a hydrochloride obtained by combining alectinib with one molar equivalent of hydrochloric acid. Used for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an alectinib(1+).

SMILES: CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.Cl

SELFIES: [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][Ring2][Ring1][#C][=O].[Cl]

InChI: InChI=1S/C30H34N4O2.ClH/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29;/h5-6,15-17,21,32H,4,7-14H2,1-3H3;1H

Molecular Properties:
- Polar Surface Area: 72.4 Ų
- LogP: nan