General Information of the Compound
Compound ID
CP0501730
Compound Name
1-(5-Isoquinolinesulfonyl)-2-methylpiperazine
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Synonyms
1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE
1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine
5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
5-(2-methylpiperazin-1-ylsulfonyl)isoquinoline
5-(2-methylpiperazine-1-sulfonyl)isoquinoline
5-[(2-methylpiperazin-1-yl)sulfonyl]isoquinoline
84477-87-2
BRN 5482740
CHEBI:43385
CHEMBL323556
H 7
H-7
H7
Isoquinoline,5-[(2-methyl-1-piperazinyl)sulfonyl]-,hydrochloride (1:2)
Isoquinoline-5-sulfonic 2-methyl-1-piperazide
MLS000069615
Piperazine, 1-(5-isoquino
Piperazine, 1-(5-isoquinolinylsulfonyl)-2-methyl-
SMR000058749
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Structure
Formula
C14H17N3O2S
Molecular Weight
291.376
Canonical SMILES
CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
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InChI
InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3
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InChIKey
BDVFVCGFMNCYPV-UHFFFAOYSA-N
CAS
84477-87-2
Physicochemical Property
logP
1.2172
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: 3542
SID: 14898014
ChEMBL ID
CHEMBL323556
DrugBank ID
DB07996
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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 16360.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast]
 Cell Line Info 
Mus musculus (Mouse)  1
1
Potency = 10399.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 5-(2-methylpiperazin-1-ylsulfonyl)isoquinoline )
Drug Name 5-(2-methylpiperazin-1-ylsulfonyl)isoquinoline
Target(s)
cAMP-dependent protein kinase A type I (PRKAR1A)
 Target Info 
Inhibitor