1-[(5-iodonaphthalen-1-yl)sulfonyl]-1,4-diazepane hydrochloride

• ChemBase ID: 105156
• Molecular Formular: C15H18ClIN2O2S
• Molecular Mass: 452.73809
• Monoisotopic Mass: 451.98222451
• SMILES: Cl.Ic1cccc2c(cccc12)S(=O)(=O)N1CCCNCC1
• Canonical SMILES: Ic1cccc2c1cccc2S(=O)(=O)N1CCNCCC1.Cl
• InChI: InChI=1S/C15H17IN2O2S.ClH/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;1H
• InChIKey: KDDALCDYHZIZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-iodonaphthalen-1-yl)sulfonyl]-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(5-iodonaphthalen-1-ylsulfonyl)-1,4-diazepane hydrochloride
• Synonyms: 1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hydrochloride; ML-7; ML-7; 1-(5-IODONAPHTHALENE-1-SULFONYL)-1H-HEXAHYDRO-1,4-DIAZEPINE HYDROCHLORIDE; Hexahydro-1-[(5-iodo-1-naphthalenyl)sulfonyl]-1H-1,4-diazepine Monohydrochloride; 1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4 -diazepine, Hydrochloride

Database IDs

• CAS Number: 110448-33-4
• MDL Number: MFCD00065524
• PubChem SID: 162093285; 24278490
• PubChem CID: 9803932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.00866108
• LogD (pH = 7.4): 1.7426847
• Log P: 2.4690814
• Molar Refractivity: 93.4428 cm^3
• Polarizability: 38.129654 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot Ethanol; Methanol
• Apperance: Off-White to Yellow Fine Crystalline Solid; white powder
• Melting Point: 246-249°C dec.

Safety Information

• Storage Condition: 0°C; -20°C Freezer
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... MYLK(4638), MYLK2(85366)

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C15H17IN2O2S · HCl

DETAILS

MP Biomedicals - 02158937

Hydrochloride
Purity: 99%
Strongly and specifically inhibits MLC kinase.

Sigma Aldrich - I2764

Biochem/physiol Actions
Selective myosin light chain kinase inhibitor.

Toronto Research Chemicals - I715000

A potent and selective inhibitor of myosin light chain kinase.

REFERENCES

• Saitoh, M., et al., J. Biol. Chem., 262 , 7796 (1987).
• Hidaka, H., et al.: J. Biol. Chem., 262, 7796 (1987)