Molecule ID: 4216

IUPAC Name: 1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane

Description: The molecule is an N-sulfonyldiazepane resullting from the formal condensation of 5-iodo-1-naphthylsulfonic acid with one of the nitrogens of 1,4-diazepane. It is a selective inhibitor of myosin light chain kinase (EC 2.7.11.18). It has a role as an EC 2.7.11.18 (myosin-light-chain kinase) inhibitor. It is an organoiodine compound and a N-sulfonyldiazepane.

SMILES: O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1

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

InChI: InChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2

Molecular Properties:
- Polar Surface Area: 57.8 Ų
- LogP: 2.7