Details of the Drug

General Information of Drug (ID: DMPYTHV)

Drug Name
7-Mercapto-heptanoic acid benzothiazol-2-ylamide
Synonyms CHEMBL178779
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) 294.4
Topological Polar Surface Area (xlogp) 3.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H18N2OS2
IUPAC Name
N-(1,3-benzothiazol-2-yl)-7-sulfanylheptanamide
Canonical SMILES
C1=CC=C2C(=C1)N=C(S2)NC(=O)CCCCCCS
InChI
InChI=1S/C14H18N2OS2/c17-13(9-3-1-2-6-10-18)16-14-15-11-7-4-5-8-12(11)19-14/h4-5,7-8,18H,1-3,6,9-10H2,(H,15,16,17)
InChIKey
QMWKKGIVGMUWJC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11346934
TTD ID
D0Z5KX

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 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 Novel inhibitors of human histone deacetylases: design, synthesis, enzyme inhibition, and cancer cell growth inhibition of SAHA-based non-hydroxama... J Med Chem. 2005 Feb 24;48(4):1019-32.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 HDAC inhibitors: a 2013-2017 patent survey.Expert Opin Ther Pat. 2018 Apr 19:1-17.
4 Clinical pipeline report, company report or official report of NatureWise Biotech & Medicals.
5 A phase I pharmacokinetic and pharmacodynamic study of CHR-3996, an oral class I selective histone deacetylase inhibitor in refractory solid tumors. Clin Cancer Res. 2012 May 1;18(9):2687-94.
6 Transcription-independent heritability of induced histone modifications in the mouse preimplantation embryo. PLoS One. 2009 Jun 30;4(6):e6086.
7 Histone Deacetylase inhibitors: new promise in the treatment of immune and inflammatory diseases. Curr Drug Targets. 2010 Nov;11(11):1430-8.
8 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
9 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8365).
10 Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.
11 US patent application no. 2012,0302,505, Cyclodextrin-based polymers for therapeutic delivery.
12 Phase 1 study of the oral histone deacetylase inhibitor abexinostat in patients with Hodgkin lymphoma, non-Hodgkin lymphoma, or chronic lymphocytic leukaemia. Invest New Drugs. 2015 Apr;33(2):423-31.
13 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
14 Protein methyltransferases as a target class for drug discovery. Nat Rev Drug Discov. 2009 Sep;8(9):724-32.
15 Hughes B: 2009 FDA drug approvals. Nat Rev Drug Discov. 2010 Feb;9(2):89-92.
16 Emerging drugs for the therapy of primary and post essential thrombocythemia, post polycythemia vera myelofibrosis. Expert Opin Emerg Drugs. 2009 Sep;14(3):471-9.
17 NVP-LAQ824 is a potent novel histone deacetylase inhibitor with significant activity against multiple myeloma. Blood. 2003 Oct 1;102(7):2615-22.
18 Emerging disease-modifying therapies for the treatment of motor neuron disease/amyotropic lateral sclerosis. Expert Opin Emerg Drugs. 2007 May;12(2):229-52.
19 2011 Pipeline of 4SC AG.
20 Histone deacetylase inhibitors. J Med Chem. 2003 Nov 20;46(24):5097-116.