ACD/Labs10082112002D

 20 22  0  0  0  0  0  0  0  0  1 V2000
   20.5676  -24.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4157  -24.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4157  -26.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7195  -26.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7195  -24.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8712  -24.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0231  -24.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0231  -26.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8712  -26.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676  -22.9276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158  -22.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3167  -23.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5151  -20.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0457  -22.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5400  -20.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2247  -20.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5596  -21.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2326  -21.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8977  -22.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  2  0  0  0  0
M  END
> <ID>
CHEBI:43871

> <NAME>
fasudil

> <DEFINITION>
An isoquinoline substituted by a (1,4-diazepan-1-yl)sulfonyl group at position 5. It is a Rho-kinase inhibitor and its hydrochloride hydrate form is approved for the treatment of cerebral vasospasm and cerebral ischemia.

> <STAR>
3

> <SYNONYM>
ZK-258594; hexahydro-1-(5-isoquinolinylsulfonyl)-1H-1,4-diazepine; hexahydro-1-(5-isoquinolinesulfonyl)-1H-1,4-diazepine; HA1077; HA-1077; HA 1077; AT-877; AT 877; 5-[(hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]isoquinoline; 1-(5-isoquinolinesulfonyl)homopiperazine

> <IUPAC_NAME>
5-(1,4-diazepan-1-ylsulfonyl)isoquinoline

> <INN>
fasudilum; fasudil; fasudil; fasudil

> <FORMULA>
C14H17N3O2S

> <MASS>
291.370

> <MONOISOTOPIC_MASS>
291.10415

> <CHARGE>
0

> <SMILES>
O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2

> <INCHI>
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>
NGOGFTYYXHNFQH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
103745-39-7

> <CHEMIDPLUS>
103745-39-7

> <DRUGBANK_ACCESSION>
DB08162

> <KEGG_DRUG_ACCESSION>
D07941

> <LINCS_ACCESSION>
LSM-3715

> <PDBECHEM_ACCESSION>
M77

> <WIKIPEDIA_ACCESSION>
Fasudil

> <PUBMED_CITATION>
22363408; 31670380; 31894538; 32076619; 32192772; 32396545; 32462797; 32650141; 32685556; 32727014; 32770034; 33222274; 33341946; 33357780; 33433459; 33436060; 33527868; 33832886; 33838256; 33907042; 34078832; 34156163; 34239271; 34359853; 34384329; 34542824; 34557101; 34558416

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