Details of the Drug

General Information of Drug (ID: DM2U9RY)

• Drug Name: 3-amino-5-(4-chlorophenyl)thiophene-2-carboxamide
• Synonyms: 3-amino-5-(4-chlorophenyl)thiophene-2-carboxamide; 175137-05-0; CHEMBL444884; 515142-45-7; 2-Thiophenecarboxamide,3-amino-5-(4-chlorophenyl)-; AC1MBTGN; 3-amino-5-(4-chlorophenyl)-2-thiophenecarboxamide; SCHEMBL4097325; CTK4D5319; DTXSID90373351; MQYJPACEBWKWEH-UHFFFAOYSA-N; MolPort-000-150-990; ZX-AT016871; ZINC2556119; SBB101177; BDBM50186632; 5704AD; AKOS022181810; AJ-39853; ACM175137050; RT-019539; FT-0704094; 3-Amino-5-(4-chloro-phenyl)-thiophene-2-carboxylic acid amide

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); 252.72
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C11H9ClN2OS
  IUPAC Name: 3-amino-5-(4-chlorophenyl)thiophene-2-carboxamide
  Canonical SMILES: C1=CC(=CC=C1C2=CC(=C(S2)C(=O)N)N)Cl
  InChI: InChI=1S/C11H9ClN2OS/c12-7-3-1-6(2-4-7)9-5-8(13)10(16-9)11(14)15/h1-5H,13H2,(H2,14,15)
  InChIKey: MQYJPACEBWKWEH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2756390
  CAS Number: 175137-05-0
  TTD ID: D08VQM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Inhibitor of nuclear factor kappa-B kinase beta (IKKB)	TTJ3E9X	IKKB_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
Inhibitor of nuclear factor kappa-B kinase beta (IKKB)	DTT	IKBKB	5.74E-08	0.26	0.88

References

• [1] Evolution of the thienopyridine class of inhibitors of IkappaB kinase-beta: part I: hit-to-lead strategies. J Med Chem. 2006 May 18;49(10):2898-908.