1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine

HCID 3542CAS 84477-87-2
Substructure searchFind similar structures

Basic information

Standard SMILES
CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
InChIKey
BDVFVCGFMNCYPV-UHFFFAOYSA-N
Molecular formula
C14H17N3O2S
Average molar mass
291.37 g/mol
Monoisotopic mass
291.10414778

Overview

5-(2-methylpiperazine-1-sulfonyl)isoquinoline is a member of isoquinolines and a N-sulfonylpiperazine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.

Names & identifiers

Preferred name
1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine
IUPAC
5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
English name
1-(5-Isoquinolinylsulfonyl)-2-methyl-piperazine
Molecular formula
C14H17N3O2S
Molecular weight
291.37

Names & synonyms

84477-87-21-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine5-(2-methylpiperazine-1-sulfonyl)isoquinolinePiperazine, 1-(5-isoquinolinylsulfonyl)-2-methyl-487H9Q0F9NDTXSID401004756CHEBI:43385CHEBI:83438RefChem:74577DTXCID901431649Protein kinase inhibitor H-7
Show more names
H-72HClH-7 inhibitor1-(5-Isoquinolylsulfonyl)-2-methylpiperazineIsoquinoline-5-sulfonic 2-methyl-1-piperazide1-(5-isoquinolinylsulfonyl)-2-methyl-piperazin
5-(2-methylpiperazin-1-yl)sulfonylisoquinolineH-75-((2-Methylpiperazin-1-yl)sulfonyl)isoquinolineIsoquinoline,5-[(2-methyl-1-piperazinyl)sulfonyl]-,hydrochloride (1:2)H 75-[(2-methylpiperazin-1-yl)sulfonyl]isoquinolineMLS000069615CHEMBL323556

Database identifiers

CAS
84477-87-2
PubChem CID
3542
DTXSID
DTXSID401004756
ChEMBL
CHEMBL323556
ChEBI
CHEBI:43385
UNII
487H9Q0F9N
Nikkaji
J227.602J

Properties

Computed structural properties

XLogP
1
Topological polar surface area
70.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
20

Physicochemical properties

Boiling point
495.3 · 495.3±55.0 °C(Predicted)
Density
1.277 · 1.277±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C
solubility
20 mg/mL · ethanol: 20 mg/mL
pka
7.69 · 7.69±0.40(Predicted)
form
Solid

Safety & regulation

Safety data

F
10
wgk
3
rtecs
TL9305000
Toxicity
LD50 intravenous in mouse: 94mg/kg

Chemistry & industry

Pharmacology

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Applications

UsesProtein kinase inhibitor H-7 is a potent inhibitor of protein kinase C (PKC) and cyclic nucleotide dependent protein kinase, with a Ki of 6 μM for PKC[1].

Suppliers20 total

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
InvivoChem中国13549236410 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]

Additional notes

DefinitionChEBI: A member of the class of N-sulfonylpiperazines that is 2-methylpiperazine substituted at position 1 by a 5-isoquinolinesulfonyl group.

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Linked notes

Loading…