Details of the Drug

General Information of Drug (ID: DMUF28Q)

• Drug Name: BAS-00387347
• Synonyms: BAS-00387347; CHEMBL209617; AC1LKSRL; 4-benzylidene-1-(4-iodophenyl)pyrazolidine-3,5-dione; SCHEMBL5735322; ZINC726017; BDBM50187575; AKOS000438122; AG-690/10031054; 4-benzylidene-1-(4-iodophenyl)-3,5-pyrazolidinedione

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); 390.17
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H11IN2O2
  IUPAC Name: (4Z)-4-benzylidene-1-(4-iodophenyl)pyrazolidine-3,5-dione
  Canonical SMILES: C1=CC=C(C=C1)/C=C\\2/C(=O)NN(C2=O)C3=CC=C(C=C3)I
  InChI: InChI=1S/C16H11IN2O2/c17-12-6-8-13(9-7-12)19-16(21)14(15(20)18-19)10-11-4-2-1-3-5-11/h1-10H,(H,18,20)/b14-10-
  InChIKey: KAGAMCCGZCDKMX-UVTDQMKNSA-N
• Cross-matching ID:
  PubChem CID: 1049055
  ChEBI ID: CHEMBL209617
  TTD ID: D03GQI
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_HUMAN	Inhibitor	[1]
Tyrosine-protein kinase ABL1 (ABL)	TT3PJMV	ABL1_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
Proto-oncogene c-Src (SRC)	DTT	SRC	7.46E-03	-0.2	-1.24
Tyrosine-protein kinase ABL1 (ABL)	DTT	ABL1	6.28E-04	0.33	2.07

References

• [1] A combination of docking/dynamics simulations and pharmacophoric modeling to discover new dual c-Src/Abl kinase inhibitors. J Med Chem. 2006 Jun 1;49(11):3278-86.