Details of the Drug

General Information of Drug (ID: DMV23XD)

Drug Name
Cyclo(-L-Am7(S2Py)-L-2MePhe-L-Ala-D-Pro-)
Synonyms CHEMBL393464; cyclo(-L-Am7(S2Py)-L-2MePhe-L-Ala-D-Pro-)
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): 1 Molecular Weight (mw) 597.8
Topological Polar Surface Area (xlogp) 3.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C30H39N5O4S2
IUPAC Name
(3S,6S,9S,12R)-6-benzyl-3,6-dimethyl-9-[5-(pyridin-2-yldisulfanyl)pentyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
Canonical SMILES
C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@@](C(=O)N1)(C)CC3=CC=CC=C3)CCCCCSSC4=CC=CC=N4
InChI
InChI=1S/C30H39N5O4S2/c1-21-28(38)35-18-11-15-24(35)27(37)33-23(14-7-4-10-19-40-41-25-16-8-9-17-31-25)26(36)34-30(2,29(39)32-21)20-22-12-5-3-6-13-22/h3,5-6,8-9,12-13,16-17,21,23-24H,4,7,10-11,14-15,18-20H2,1-2H3,(H,32,39)(H,33,37)(H,34,36)/t21-,23-,24+,30-/m0/s1
InChIKey
ITTWBEZYTYPCGB-GAOIQBMKSA-N
Cross-matching ID
PubChem CID
44437874
TTD ID
D0Z6HR

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 4 (HDAC4) TTTQGH8 HDAC4_HUMAN Inhibitor [1]
Histone deacetylase 6 (HDAC6) TT5ZKDI HDAC6_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 Molecular design of histone deacetylase inhibitors by aromatic ring shifting in chlamydocin framework. Bioorg Med Chem. 2007 Dec 15;15(24):7830-9.
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 Protein methyltransferases as a target class for drug discovery. Nat Rev Drug Discov. 2009 Sep;8(9):724-32.
5 Hughes B: 2009 FDA drug approvals. Nat Rev Drug Discov. 2010 Feb;9(2):89-92.
6 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
7 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.
8 NVP-LAQ824 is a potent novel histone deacetylase inhibitor with significant activity against multiple myeloma. Blood. 2003 Oct 1;102(7):2615-22.
9 Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.
10 Emerging disease-modifying therapies for the treatment of motor neuron disease/amyotropic lateral sclerosis. Expert Opin Emerg Drugs. 2007 May;12(2):229-52.
11 2011 Pipeline of 4SC AG.