M77

5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE

Created:	2003-08-26
Last modified:	2020-05-27

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15 entries where M77 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	11

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Chemical Component Summary
Name	5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE
Synonyms	Fasudil; (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
Systematic Name (OpenEye OEToolkits)	5-(1,4-diazepan-1-ylsulfonyl)isoquinoline
Formula	C₁₄ H₁₇ N₃ O₂ S
Molecular Weight	291.369
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c2c1ccncc1ccc2)N3CCCNCC3
SMILES	CACTVS	3.370	O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23
SMILES	OpenEye OEToolkits	1.7.2	c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3
Canonical SMILES	CACTVS	3.370	O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3
InChI	InChI	1.03	InChI=1S/C14H17N3O2S/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
InChIKey	InChI	1.03	NGOGFTYYXHNFQH-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08162
Name	Fasudil
Groups	investigational
Description	Fasudil has been investigated in Carotid Stenosis.
Synonyms	Fasudil hydrochloride Fasudil
Categories	Antiarrhythmic agents Calcium Channel Blockers Calcium-Regulating Hormones and Agents Cardiovascular Agents Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Isoquinolines Membrane Transport Modulators Peripheral Vasodilators Piperazines Protein Kinase Inhibitors Sulfonamides Sulfones Sulfur Compounds Vasodilating Agents
ATC-Code	C04AX32
CAS number	103745-39-7

Drug Targets

Name	Target Sequence	Pharmacological Action
cAMP-dependent protein kinase inhibitor alpha	MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKT...	unknown
cAMP-dependent protein kinase catalytic subunit alpha	MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTL...	unknown
Rho-associated protein kinase 1	MSTGDSFETRFEKMDNLLRDPKSEVNSDCLLDGLDALVYDLDFPALRKNK...	unknown
Rho-associated protein kinase 2	MSRPPPTGKMPGAPETAPGDGAGASRQRKLEALIRDPRSPINVESLLDGL...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682