Details of the Drug

General Information of Drug (ID: DMOQ2R8)

• Drug Name: 2-amino-5-phenylthiophene-3-carboxamide
• Synonyms: 2-amino-5-phenylthiophene-3-carboxamide; 4815-35-4; 2-Amino-5-phenyl-thiophene-3-carboxylic acid amide; CHEMBL382565; 2-AMINO-5-PHENYL-3-THIOPHENECARBOXAMIDE; EN300-04586; AC1LDZKQ; ACMC-209kch; 3-thiophenecarboxamide, 2-amino-5-phenyl-; AC1Q5DNT; CBMicro_037044; Cambridge id 5914467; AC1Q4Z6N; Oprea1_326775; Oprea1_445444; SCHEMBL3510525; ZINC87504; CTK4J0691; DTXSID60351580; UHEGYTDIDBFUJD-UHFFFAOYSA-N; MolPort-000-223-057; HMS1757A19; ZX-AL001522; ANW-30639; STK346852; SBB015475; BDBM50186655; AKOS000274130; ACM4815354

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); 218.28
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C11H10N2OS
  IUPAC Name: 2-amino-5-phenylthiophene-3-carboxamide
  Canonical SMILES: C1=CC=C(C=C1)C2=CC(=C(S2)N)C(=O)N
  InChI: InChI=1S/C11H10N2OS/c12-10(14)8-6-9(15-11(8)13)7-4-2-1-3-5-7/h1-6H,13H2,(H2,12,14)
  InChIKey: UHEGYTDIDBFUJD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 703965
  CAS Number: 4815-35-4
  TTD ID: D06CBR

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.