Details of the Drug

General Information of Drug (ID: DMG2MSX)

Drug Name

N-(2-aminoethyl)isoquinoline-5-sulfonamide

Synonyms

N-(2-aminoethyl)isoquinoline-5-sulfonamide; AEIQS; 84468-17-7; N-(2-aminoethyl)-5-isoquinolinesulfonamide; Protein kinase C inhibitor H-9; H-9; (2-Aminoethyl)(5-isoquinolylsulfonyl)amine; 5-Isoquinolinesulfonamide, N-(2-aminoethyl)-; CHEMBL344314; DCVZSHVZGVWQKV-UHFFFAOYSA-N; H9; Isoquinoline-5-sulfonic acid (2-amino-ethyl)-amide; C11H13N3O2S; BRD7657; BRD-7657; N-(2-aminoethyl]-5-isoquinolinesulfonamide; IQU; N-(2-Aminoethyl)isoquinoline-5-sulfonamide hydrochloride (H9); Tocris-0396; Lopac-H-123; AC1Q6ULL; H-9, DiHCl; AC1L1G6B

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

251.31

Topological Polar Surface Area (xlogp)

0.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C11H13N3O2S
IUPAC Name: N-(2-aminoethyl)isoquinoline-5-sulfonamide
Canonical SMILES: C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN
InChI: InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2
InChIKey: DCVZSHVZGVWQKV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3544
CAS Number: 84468-17-7
TTD ID: D0C8BV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium CDK Pfmrk (Malaria Pfmrk)	TTSFWA7	P90584_PLAFA	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Evaluation of broad spectrum protein kinase inhibitors to probe the architecture of the malarial cyclin dependent protein kinase Pfmrk. Bioorg Med Chem Lett. 2007 Sep 1;17(17):4961-6.
2	A three-dimensional in silico pharmacophore model for inhibition of Plasmodium falciparum cyclin-dependent kinases and discovery of different class... J Med Chem. 2004 Oct 21;47(22):5418-26.
3	Activity of substituted thiophene sulfonamides against malarial and mammalian cyclin dependent protein kinases, Bioorg. Med. Chem. Lett. 20(13):3863-3867 (2010).
4	Selective inhibition of Pfmrk, a Plasmodium falciparum CDK, by antimalarial 1,3-diaryl-2-propenones. Bioorg Med Chem Lett. 2009 Apr 1;19(7):1982-5.
5	Novel molecular targets for antimalarial chemotherapy. Int J Antimicrob Agents. 2007 Jul;30(1):4-10.