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
Logarithm of the Partition Coefficient (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
ChEBI ID
CHEMBL344314
CAS Number
84468-17-7
TTD ID
D0C8BV
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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) 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.