Details of the Drug

General Information of Drug (ID: DM02YSE)

Drug Name
PMID20947351C16
Synonyms GTPL7057; BDBM50331106
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): 1 Molecular Weight (mw) 371.5
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H33N3O5
IUPAC Name
tert-butyl N-[(2S)-1-(cyclopentylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate
Canonical SMILES
CC(C)(C)OC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)NC1CCCC1
InChI
InChI=1S/C18H33N3O5/c1-18(2,3)26-17(24)20-14(11-5-4-6-12-15(22)21-25)16(23)19-13-9-7-8-10-13/h13-14,25H,4-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m0/s1
InChIKey
YKINZQJOQFMNPU-AWEZNQCLSA-N
Cross-matching ID
PubChem CID
50908800
TTD ID
D0MC9C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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 6 (HDAC6) DTT HDAC6 6.91E-02 0.27 0.79
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibitors selective for HDAC6 in enzymes and cells. Bioorg Med Chem Lett. 2010 Dec 1;20(23):7067-70.