Details of the Drug

General Information of Drug (ID: DMHJLPS)

Drug Name
M-carboxycinnamic acid bishydroxamide
Synonyms Cbha; Histone Deacetylase Inhibitor II; HDInhib_000062; M-Carboxycinnamic Acid bis-Hydroxamide; N-hydroxy-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 222.2
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H10N2O4
IUPAC Name
N-hydroxy-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
Canonical SMILES
C1=CC(=CC(=C1)C(=O)NO)/C=C/C(=O)NO
InChI
InChI=1S/C10H10N2O4/c13-9(11-15)5-4-7-2-1-3-8(6-7)10(14)12-16/h1-6,15-16H,(H,11,13)(H,12,14)/b5-4+
InChIKey
OYKBQNOPCSXWBL-SNAWJCMRSA-N
Cross-matching ID
PubChem CID
5353484
CAS Number
174664-65-4
TTD ID
D03SZR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Apoptosis regulator BAX (BAX) OTAW0V4V BAX_HUMAN Gene/Protein Processing [3]
Apoptosis regulator Bcl-2 (BCL2) OT9DVHC0 BCL2_HUMAN Gene/Protein Processing [3]
Bcl-2-like protein 1 (BCL2L1) OTRC5K9O B2CL1_HUMAN Gene/Protein Processing [3]
Bcl-2-related protein A1 (BCL2A1) OTWRYSNA B2LA1_HUMAN Gene/Protein Processing [3]
BH3-interacting domain death agonist (BID) OTOSHSHU BID_HUMAN Protein Interaction/Cellular Processes [3]
Caspase-2 (CASP2) OTUDYSPP CASP2_HUMAN Protein Interaction/Cellular Processes [3]
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Protein Interaction/Cellular Processes [3]
Caspase-7 (CASP7) OTAPJ040 CASP7_HUMAN Protein Interaction/Cellular Processes [3]
Caspase-8 (CASP8) OTA8TVI8 CASP8_HUMAN Protein Interaction/Cellular Processes [3]
Caspase-9 (CASP9) OTD4RFFG CASP9_HUMAN Protein Interaction/Cellular Processes [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histone deacetylase 1 (HDAC1) DTT HDAC1 6.27E-01 0.11 0.33
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Selective extraction of an intrinsic fat-cell plasma-membrane glycoprotein by Triton X-100. Correlation with [3H]cytochalasin B binding activity. FEBS Lett. 1977 Nov 1;83(1):71-5.
2 Histone deacetylase inhibitors in cancer therapy: latest developments, trends and medicinal chemistry perspective. Anticancer Agents Med Chem. 2007 Sep;7(5):576-92.
3 Novel histone deacetylase inhibitors in the treatment of thyroid cancer. Clin Cancer Res. 2005 May 15;11(10):3958-65. doi: 10.1158/1078-0432.CCR-03-0776.