Details of the Drug

General Information of Drug (ID: DMG6LJ8)

• Drug Name: AW-00430
• Synonyms: MLS000849730; SMR000455748; N-(4-bromo-2-chlorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide; N2-(4-bromo-2-chlorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide; Bio1C2; AW-00430; AC1Q2OSF; AC1MDU2J; Oprea1_610998; CHEMBL212314; cid_2795741; BDBM58217; MolPort-001-805-761; HMS2792P22; ZINC1023475; MCULE-6709059808; N-(4-bromo-2-chlorophenyl)-5-(2-methyl-4-thiazolyl)-2-thiophenesulfonamide; N-(4-bromo-2-chloro-phenyl)-5-(2-methylthiazol-4-yl)thiophene-2-sulfonamide

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 449.8
  Logarithm of the Partition Coefficient (xlogp); 4.9
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C14H10BrClN2O2S3
  IUPAC Name: N-(4-bromo-2-chlorophenyl)-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonamide
  Canonical SMILES: CC1=NC(=CS1)C2=CC=C(S2)S(=O)(=O)NC3=C(C=C(C=C3)Br)Cl
  InChI: InChI=1S/C14H10BrClN2O2S3/c1-8-17-12(7-21-8)13-4-5-14(22-13)23(19,20)18-11-3-2-9(15)6-10(11)16/h2-7,18H,1H3
  InChIKey: AMNKYHFERGWVCB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2795741
  TTD ID: D0W9ZV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calpain-2 (CAPN2)	TTG5QB7	CAN2_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Calpain-2 (CAPN2)	DTT	CAPN2	5.15E-14	0.35	1.04

References

• [1] In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.