Details of the Drug

General Information of Drug (ID: DM2F0CQ)

Drug Name
PMID29671355-Compound-59
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 429.5
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H23N5OS
IUPAC Name
N-(2-amino-5-thiophen-2-ylphenyl)-7-piperazin-1-ylisoquinoline-3-carboxamide
Canonical SMILES
C1CN(CCN1)C2=CC3=CN=C(C=C3C=C2)C(=O)NC4=C(C=CC(=C4)C5=CC=CS5)N
InChI
InChI=1S/C24H23N5OS/c25-20-6-4-17(23-2-1-11-31-23)14-21(20)28-24(30)22-13-16-3-5-19(12-18(16)15-27-22)29-9-7-26-8-10-29/h1-6,11-15,26H,7-10,25H2,(H,28,30)
InChIKey
SRWKZCCXNJSFMX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
130319551
TTD ID
D0C9NX

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]
Histone deacetylase 2 (HDAC2) TTSHTOI HDAC2_HUMAN Inhibitor [1]
Histone deacetylase 3 (HDAC3) TT4YWTO HDAC3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

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 HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.