General Information of the Compound
Compound ID
CP0015602
Compound Name
5-(1,4-diazepan-1-ylsulfonyl)isoquinoline
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Synonyms
(5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
1-(5-Isoquinolinesulfonyl)homopiperazine
103745-39-7
1H-1,4-Diazepine, hexahydro-1-(5-isoquinolinylsulfonyl)-
5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE
5-(1,4-diazepan-1-ylsulfonyl)isoquinoline
5-(1,4-diazepane-1-sulfonyl)isoquinoline
AT 877
AT-877
AT877
CHEMBL38380
Fasudil
Fasudil (INN)
Fasudil [INN]
Fasudilhydrochloride
Fasudilum [INN-Latin]
HA 1077
HA1077
Hexahydro-1-(5-isoquinolinylsulfonyl)-1H-1,4-diazepine
Q0CH43PGXS
UNII-Q0CH43PGXS
ha-1077
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Structure
Formula
C14H17N3O2S
Molecular Weight
291.376
Canonical SMILES
O=S(=O)(N1CCCNCC1)c1cccc2cnccc12
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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
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InChIKey
NGOGFTYYXHNFQH-UHFFFAOYSA-N
CAS
103745-39-7
Physicochemical Property
logP
1.2188
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
62.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
20

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 3547
SID: 14849184
ChEMBL ID
CHEMBL38380
DrugBank ID
DB08162
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01021, C-C chemokine receptor type 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000100 U-937
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 35000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01184, Rho-associated protein kinase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 300 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 260 nM
2 IC50 = 660 nM
3 IC50 = 940 nM
4 IC50 = 3162.28 nM
5 IC50 = 4300 nM
6 Ki = 100 nM
7 Ki = 530 nM
Clinical Information about the Compound
Drug 1 ( Fasudil )
Drug Name Fasudil
Target(s)
Rho-associated protein kinase 1 (ROCK1)
 Target Info 
Inhibitor