Details of the Drug

General Information of Drug (ID: DMEU6MH)

Drug Name
ADS-102550
Synonyms ADS-102550; CHEMBL217716; SCHEMBL5903759; BDBM50198218
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) 386.4
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C18H18N4O4S
IUPAC Name
5-[1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide
Canonical SMILES
C1OC2=C(O1)C=C(C=C2)CNCCN3C=CC(=N3)C4=CC=C(S4)C(=O)NO
InChI
InChI=1S/C18H18N4O4S/c23-18(21-24)17-4-3-16(27-17)13-5-7-22(20-13)8-6-19-10-12-1-2-14-15(9-12)26-11-25-14/h1-5,7,9,19,24H,6,8,10-11H2,(H,21,23)
InChIKey
CCCCPSHFLXQUBH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10452725
TTD ID
D0M0QJ

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.