Details of the Drug

General Information of Drug (ID: DM7U4OT)

Drug Name
ADS-100380
Synonyms ADS-100380; CHEMBL216885; SCHEMBL5904027; BDBM50198221
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) 291.25
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C10H8F3N3O2S
IUPAC Name
N-hydroxy-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
Canonical SMILES
CN1C(=CC(=N1)C(F)(F)F)C2=CC=C(S2)C(=O)NO
InChI
InChI=1S/C10H8F3N3O2S/c1-16-5(4-8(14-16)10(11,12)13)6-2-3-7(19-6)9(17)15-18/h2-4,18H,1H3,(H,15,17)
InChIKey
CBAUPWKIZUBNOQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44418141
TTD ID
D0Q8QA

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 [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
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 Identification and optimisation of a series of substituted 5-pyridin-2-yl-thiophene-2-hydroxamic acids as potent histone deacetylase (HDAC) inhibit... Bioorg Med Chem Lett. 2007 Jan 15;17(2):363-9.