Details of the Drug

General Information of Drug (ID: DMCAZ32)

• Drug Name: 2,3,4-trihydroxy-5-isopropyl-N-phenyl-benzamide
• Synonyms: CHEMBL214839; 2,3,4-trihydroxy-5-isopropyl-N-phenyl-benzamide; BDBM50196033

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); 287.31
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C16H17NO4
  IUPAC Name: 2,3,4-trihydroxy-N-phenyl-5-propan-2-ylbenzamide
  Canonical SMILES: CC(C)C1=CC(=C(C(=C1O)O)O)C(=O)NC2=CC=CC=C2
  InChI: InChI=1S/C16H17NO4/c1-9(2)11-8-12(14(19)15(20)13(11)18)16(21)17-10-6-4-3-5-7-10/h3-9,18-20H,1-2H3,(H,17,21)
  InChIKey: HMVKMSUSFWLQLX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 16090303
  TTD ID: D0X0CS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Apoptosis regulator Bcl-2 (BCL-2)	TTJGNVC	BCL2_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
Apoptosis regulator Bcl-2 (BCL-2)	DTT	BCL2	2.52E-02	0.17	0.72

References

• [1] Structure-based design of potent small-molecule inhibitors of anti-apoptotic Bcl-2 proteins. J Med Chem. 2006 Oct 19;49(21):6139-42.