Details of the Drug

General Information of Drug (ID: DMFNAKU)

• Drug Name: BAS-4844343
• Synonyms: BAS-4844343; CHEMBL207672; N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide; AC1LK4AS; Oprea1_740559; MolPort-000-746-934; MolPort-001-911-292; ZINC17747698; STK758751; STK846597; BDBM50187576; AKOS005626974; AKOS000597970; MCULE-8653633709; BAS 04844343; SR-01000521375; SR-01000521375-1; A1870/0078659; N-[5-(1H-Indol-3-ylmethyl)-[1,3,4]thiadiazol-2-yl]-4-methoxy-benzamide; N~1~-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

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); 364.4
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C19H16N4O2S
  IUPAC Name: N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
  Canonical SMILES: COC1=CC=C(C=C1)C(=O)NC2=NN=C(S2)CC3=CNC4=CC=CC=C43
  InChI: InChI=1S/C19H16N4O2S/c1-25-14-8-6-12(7-9-14)18(24)21-19-23-22-17(26-19)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,20H,10H2,1H3,(H,21,23,24)
  InChIKey: AXHAJBIEOINPDH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1036901
  TTD ID: D01IDD

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.