5-(1,4-diazepane-1-sulfonyl)isoquinoline hydrochloride

• ChemBase ID: 72752
• Molecular Formular: C14H18ClN3O2S
• Molecular Mass: 327.82962
• Monoisotopic Mass: 327.08082551
• SMILES: c1c2c(c(cc1)S(=O)(=O)N1CCNCCC1)ccnc2.Cl
• Canonical SMILES: O=S(=O)(c1cccc2c1ccnc2)N1CCNCCC1.Cl
• InChI: InChI=1S/C14H17N3O2S.ClH/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14;/h1,3-5,7,11,15H,2,6,8-10H2;1H
• InChIKey: LFVPBERIVUNMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,4-diazepane-1-sulfonyl)isoquinoline hydrochloride
• IUPAC Traditional name: fasudil hydrochloride
• Synonyms: HA-1077; Fasudil HCl; Fasudil hydrochloride; 盐酸法舒地尔

Database IDs

• CAS Number: 105628-07-7
• PubChem SID: 162037673
• PubChem CID: 163751

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1411922
• LogD (pH = 7.4): -0.4039731
• Log P: 0.32246444
• Molar Refractivity: 77.9234 cm^3
• Polarizability: 32.218292 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: ROCK

Product Information

• Salt Data: hydrochloride

DETAILS

Selleck Chemicals - S1573

Research Area: Cancer
Biological Activity:
Fasudil HCl is cyclic nucleotide-dependent protein kinase inhibitor and Rho-associated kinase inhibitor with an IC50 of 10.7 μM. It is also a Ca2+ antagonist and vasodilator. It also inhibits proliferation of vascular smooth muscle cells. [1]References on Fasudil HCl (HA-1077)[1] Acta Neurochir Suppl., 2001, 77:201-4.

REFERENCES

• Shibuya M et al. Acta Neurochir Suppl. 2001;77:201