Details of the Drug

General Information of Drug (ID: DM6NS7H)

Drug Name
nexturastat A
Synonyms S7473
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 341.4
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H23N3O3
IUPAC Name
4-[[butyl(phenylcarbamoyl)amino]methyl]-N-hydroxybenzamide
Canonical SMILES
CCCCN(CC1=CC=C(C=C1)C(=O)NO)C(=O)NC2=CC=CC=C2
InChI
InChI=1S/C19H23N3O3/c1-2-3-13-22(19(24)20-17-7-5-4-6-8-17)14-15-9-11-16(12-10-15)18(23)21-25/h4-12,25H,2-3,13-14H2,1H3,(H,20,24)(H,21,23)
InChIKey
JZWXMCPARMXZQV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71462653
TTD ID
D0Q5DI

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 6 (HDAC6) TT5ZKDI HDAC6_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Programmed cell death 1 ligand 1 (CD274) OTJ0VFDL PD1L1_HUMAN Gene/Protein Processing [2]
Signal transducer and activator of transcription 3 (STAT3) OTAAGKYZ STAT3_HUMAN Post-Translational Modifications [2]
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 Selective histone deacetylase 6 inhibitors bearing substituted urea linkers inhibit melanoma cell growth. J Med Chem. 2012 Nov 26;55(22):9891-9.
2 Essential role of HDAC6 in the regulation of PD-L1 in?melanoma. Mol Oncol. 2016 May;10(5):735-750. doi: 10.1016/j.molonc.2015.12.012. Epub 2016 Jan 6.