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
Structure
3D MOL 2D MOL
#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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.