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105628-07-7 molecular structure
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5-(1,4-diazepane-1-sulfonyl)isoquinoline hydrochloride

ChemBase ID: 72752
Molecular Formular: C14H18ClN3O2S
Molecular Mass: 327.82962
Monoisotopic Mass: 327.08082551
SMILES and InChIs

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

Cite this record

CBID:72752 http://www.chembase.cn/molecule-72752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
105628-07-7
PubChem SID
162037673
PubChem CID
163751

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 163751 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1411922  LogD (pH = 7.4) -0.4039731 
Log P 0.32246444  Molar Refractivity 77.9234 cm3
Polarizability 32.218292 Å3 Polar Surface Area 62.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
Target
ROCK expand Show data source
Salt Data
hydrochloride expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S1573 external link
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

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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