Details of the Drug

General Information of Drug (ID: DMA7JB6)

• Drug Name: BDBM50054344
• Synonyms: CHEMBL3319356; SCHEMBL16375396; BDBM50054344
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 637.4
  Logarithm of the Partition Coefficient (xlogp); 5.8
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C28H20IN3O5S
  IUPAC Name: 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-thiophen-3-ylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid
  Canonical SMILES: CN1C2=CC(=C(C=C2C(=C1C3=CC(=CC=C3)NC(=O)C(=O)NC4=CC=C(C=C4)C5=CSC=C5)I)C(=O)O)O
  InChI: InChI=1S/C28H20IN3O5S/c1-32-22-13-23(33)21(28(36)37)12-20(22)24(29)25(32)16-3-2-4-19(11-16)31-27(35)26(34)30-18-7-5-15(6-8-18)17-9-10-38-14-17/h2-14,33H,1H3,(H,30,34)(H,31,35)(H,36,37)
  InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 86298439
  TTD ID: D0I2AN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Protein-tyrosine phosphatase SHP-1 (PTPN6)	TT369M5	PTN6_HUMAN	Inhibitor	[1]

References

• [1] Hydroxyindole carboxylic acid based inhibitors for oncogenic Src homology-2 domain containing protein tyrosine phosphatase-2 (SHP2). US9522881.