General Information of the Compound
Compound ID
CP0231361
Compound Name
5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinolin-1-one
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Synonyms
1-(1-Hydroxy-5-isoquinolinesulfonyl)homopiperazine
1-[(1,2-DIHYDRO-1-OXO-5-ISOQUINOLINYL)SULFONYL]HEXAHYDRO-1H-1,4-DIAZEPINE
105628-72-6
1H-1,4-Diazepine, hexahydro-1-((1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl)-
2erz
2etk
5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinolin-1-one
AC1MI8J4
Acid-activated omeprazole
CHEMBL1233300
HA 1100
HA-1100
HFS
HYDROXYFASUDIL
HYDROXYFASUDIL;5-(1,4-diazepan-1-ylsulfonyl)-2H-isoquinolin-1-one
Hexahydro-1-((1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl)-1H-1,4-diazepine
Hydroxy-Fasudil
Hydroxyfasudil
SCHEMBL123699
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Structure
Formula
C14H17N3O3S
Molecular Weight
307.375
Canonical SMILES
O=c1[nH]ccc2c(cccc12)S(=O)(=O)N1CCCNCC1
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InChI
InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
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InChIKey
ZAVGJDAFCZAWSZ-UHFFFAOYSA-N
CAS
105628-72-6
Physicochemical Property
logP
0.5121
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
82.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 3064778
SID: 14898703
ChEMBL ID
CHEMBL1233300
DrugBank ID
DB04707
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: PT00890, Rho-associated protein kinase 2
 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 = 194 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 575.44 nM
2 IC50 = 600 nM
Clinical Information about the Compound
Drug 1 ( Acid-activated omeprazole )
Drug Name Acid-activated omeprazole
Target(s)
Rho-associated protein kinase 1 (ROCK1)
 Target Info 
Inhibitor