Molecule ID: 11560225

IUPAC Name: 4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride

Description: The molecule is a hydrochloride salt resulting from the reaction of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane with 2 mol eq. of hydrogen chloride. An ATP-competitive inhibitor of Rho kinase (ROCK). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It contains a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+).

SMILES: Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12.Cl.Cl

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

InChI: InChI=1S/C16H21N3O2S.2ClH/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2;;/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3;2*1H/t13-;;/m0../s1

Molecular Properties:
- Polar Surface Area: 70.7 Ų
- LogP: nan