General Information of Drug (ID: DMWXTM8)

Drug Name
ST-2987
Synonyms ST-2987; CHEMBL471042; SCHEMBL3444989; SCHEMBL3444984; BDBM50278220
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 341.32
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H15N3O5
IUPAC Name
(E)-N-hydroxy-3-[4-[(E)-(4-nitrophenyl)methoxyiminomethyl]phenyl]prop-2-enamide
Canonical SMILES
C1=CC(=CC=C1CO/N=C/C2=CC=C(C=C2)/C=C/C(=O)NO)[N+](=O)[O-]
InChI
InChI=1S/C17H15N3O5/c21-17(19-22)10-7-13-1-3-14(4-2-13)11-18-25-12-15-5-8-16(9-6-15)20(23)24/h1-11,22H,12H2,(H,19,21)/b10-7+,18-11+
InChIKey
IWWFFHDXUHSRDM-PFMZDYLOSA-N
Cross-matching ID
PubChem CID
44138032
TTD ID
D0T0SK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase (HDAC) TTBH0VX NOUNIPROTAC Inhibitor [1]
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_HUMAN Inhibitor [1]
Histone deacetylase 10 (HDAC10) TTYHPU6 HDA10_HUMAN Inhibitor [1]
Histone deacetylase 2 (HDAC2) TTSHTOI HDAC2_HUMAN Inhibitor [1]
Histone deacetylase 4 (HDAC4) TTTQGH8 HDAC4_HUMAN Inhibitor [1]
Histone deacetylase 6 (HDAC6) TT5ZKDI HDAC6_HUMAN Inhibitor [1]
Histone deacetylase 8 (HDAC8) TTT6LFV HDAC8_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 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 N-Hydroxy-(4-oxime)-cinnamide: a versatile scaffold for the synthesis of novel histone deacetylase [correction of deacetilase] (HDAC) inhibitors. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2346-9.