Details of the Drug

General Information of Drug (ID: DMNB7CW)

• Drug Name: BAS-01047341
• Synonyms: BAS-01047341; CHEMBL208828; AC1LLNNX; MolPort-001-953-454; BDBM50187577; CCG-12153; ZINC13633981; AKOS000446912; BAS 01047341; BIM-0025124.P001; 4-(4-(diethylamino)-2-hydroxybenzylidene)-1-(4-iodophenyl)pyrazolidine-3,5-dione

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); 477.3
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C20H20IN3O3
  IUPAC Name: (4Z)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
  Canonical SMILES: CCN(CC)C1=CC(=C(C=C1)/C=C\\2/C(=O)NN(C2=O)C3=CC=C(C=C3)I)O
  InChI: InChI=1S/C20H20IN3O3/c1-3-23(4-2)16-8-5-13(18(25)12-16)11-17-19(26)22-24(20(17)27)15-9-6-14(21)7-10-15/h5-12,25H,3-4H2,1-2H3,(H,22,26)/b17-11-
  InChIKey: QOVNZWROVBIKQY-BOPFTXTBSA-N
• Cross-matching ID:
  PubChem CID: 1113004
  ChEBI ID: CHEMBL208828
  TTD ID: D0P2QG
• 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]

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	6.45E-01	-0.08	-0.58
Proto-oncogene c-Src (SRC)	DTT	SRC	2.08E-03	-0.52	-1.62

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.