Details of the Drug

General Information of Drug (ID: DMNV0OA)

Drug Name
N-oxalyl-D-tyrosine derivative 8
Synonyms PMID25468267-Compound-8
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 449.5
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H23NO8S
IUPAC Name
(2R)-3-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C[C@H](C(=O)O)NC(=O)C(=O)O
InChI
InChI=1S/C21H23NO8S/c1-21(2,3)14-6-10-16(11-7-14)31(28,29)30-15-8-4-13(5-9-15)12-17(19(24)25)22-18(23)20(26)27/h4-11,17H,12H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
InChIKey
GZIYVGKVNVGZAL-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
45376646
ChEBI ID
CHEMBL600221
TTD ID
D0WC4Z
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lysine-specific demethylase 4E (KDM4E) TTWAQBO KDM4E_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 KDM4 histone demethylase inhibitors for anti-cancer agents: a patent review.Expert Opin Ther Pat. 2015 Feb;25(2):135-44.