Details of the Drug

General Information of Drug (ID: DMDM9UV)

• Drug Name: 4,5-Dibromo-1H-pyrrole-2-carboxylic acid amide
• Synonyms: CHEMBL356164; 34649-20-2; 4,5-dibromopyrrole-2-carboxamide; 4,5-dibromo-1h-pyrrole-2-carboxamide; 4,5-dibromopyrrole-2-carbonamide; 4,5-Dibromo-1H-pyrrole-2-carboxylic acid amide; MLS001250248; 4,5-dibromopyrrole-2-carbamide; CTK1B1045; DTXSID30555154; BDBM50108773; SMR001216076; 1H-Pyrrole-2-carboxamide, 4,5-dibromo-; 4,5-Dibromo-1H-pyrrole-2-carboxylic acid

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); 267.91
  Logarithm of the Partition Coefficient (xlogp); 1.6
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C5H4Br2N2O
  IUPAC Name: 4,5-dibromo-1H-pyrrole-2-carboxamide
  Canonical SMILES: C1=C(NC(=C1Br)Br)C(=O)N
  InChI: InChI=1S/C5H4Br2N2O/c6-2-1-3(5(8)10)9-4(2)7/h1,9H,(H2,8,10)
  InChIKey: VTWHNVAKXBNGFV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 14056555
  CAS Number: 34649-20-2
  TTD ID: D0I4NN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ERK activator kinase 1 (MEK1)	TTIDAPM	MP2K1_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
ERK activator kinase 1 (MEK1)	DTT	MAP2K1	6.84E-01	0.03	0.2

References

• [1] Aldisine alkaloids from the Philippine sponge Stylissa massa are potent inhibitors of mitogen-activated protein kinase kinase-1 (MEK-1). J Med Chem. 2002 Jan 17;45(2):529-32.