DrugBank: ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE (DB07947)

targets (4)

Identification

Name

ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE

Accession Number

DB07947

Type

small molecule

Groups

experimental

Description

Not Available

Structure

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

Not Available

Salts

Not Available

Brand names

Not Available

Brand mixtures

Not Available

Categories

Not Available

CAS number

Not Available

Weight

Average: 419.925
Monoisotopic: 419.107039982

Chemical Formula

C₂₀H₂₂ClN₃O₃S

InChI Key

InChIKey=AUHWQSZMVMMRLM-UHFFFAOYSA-N

InChI

InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2

Plain Text

IUPAC Name

N-[2-({2-[(4-chlorophenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide

SMILES

ClC1=CC=C(COCCNCCNS(=O)(=O)C2=CC=CC3=CN=CC=C23)C=C1

Plain Text

Mass Spec

Not Available

Taxonomy

Kingdom

Not Available

Classes

Not Available

Substructures

Not Available

Pharmacology

Indication

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half life

Not Available

Clearance

Not Available

Toxicity

Not Available

Affected organisms

Not Available

Pathways

Not Available

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
water solubility	3.72e-03 g/l	ALOGPS
logP	2.09	ALOGPS
logP	2.36	ChemAxon
logS	-5	ALOGPS
pKa (strongest acidic)	10.05	ChemAxon
pKa (strongest basic)	8.42	ChemAxon
physiological charge	1	ChemAxon
hydrogen acceptor count	5	ChemAxon
hydrogen donor count	2	ChemAxon
polar surface area	80.32	ChemAxon
rotatable bond count	9	ChemAxon
refractivity	110.59	ChemAxon
polarizability	44.08	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
PubChem Compound	5327109
PubChem Substance	99444418
ChemSpider	4484360
HET	I5S

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

Not Available

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. cAMP-dependent protein kinase catalytic subunit alpha Pharmacological action: unknown Phosphorylates a large number of substrates in the cytoplasm and the nucleus Organism class: human UniProt ID: P17612 Gene: PRKACA Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed 2. cAMP-dependent protein kinase inhibitor alpha Pharmacological action: unknown Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains Organism class: human UniProt ID: P61925 Gene: PKIA Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed 3. RAC-beta serine/threonine-protein kinase Pharmacological action: unknown General protein kinase capable of phosphorylating several known proteins Organism class: human UniProt ID: P31751 Gene: AKT2 Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed 4. Glycogen synthase kinase-3 beta Pharmacological action: unknown Participates in the Wnt signaling pathway. Implicated in the hormonal control of several regulatory proteins including glycogen synthase, MYB and the transcription factor JUN. Phosphorylates JUN at sites proximal to its DNA-binding domain, thereby reducing its affinity for DNA Organism class: human UniProt ID: P49841 Gene: GSK3B Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Targets

1. cAMP-dependent protein kinase catalytic subunit alpha

Pharmacological action: unknown

Phosphorylates a large number of substrates in the cytoplasm and the nucleus

Organism class: human
UniProt ID: P17612 Link_out

Gene: PRKACA Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

2. cAMP-dependent protein kinase inhibitor alpha

Pharmacological action: unknown

Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains

Organism class: human
UniProt ID: P61925 Link_out

Gene: PKIA Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

3. RAC-beta serine/threonine-protein kinase

Pharmacological action: unknown

General protein kinase capable of phosphorylating several known proteins

Organism class: human
UniProt ID: P31751 Link_out

Gene: AKT2 Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

4. Glycogen synthase kinase-3 beta

Pharmacological action: unknown

Participates in the Wnt signaling pathway. Implicated in the hormonal control of several regulatory proteins including glycogen synthase, MYB and the transcription factor JUN. Phosphorylates JUN at sites proximal to its DNA-binding domain, thereby reducing its affinity for DNA

Organism class: human
UniProt ID: P49841 Link_out

Gene: GSK3B Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments

Drug created on September 15, 2010 15:27 / Updated on February 08, 2013 16:26