Details of the Drug

General Information of Drug (ID: DM2ZYR8)

Drug Name
PMID16516466C12c
Synonyms GTPL8663; BDBM50183711
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) 448.5
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H28N4O4
IUPAC Name
N-[4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
Canonical SMILES
CC1=NC2=CC=CC=C2C(=C1)COC3=CC=C(C=C3)C(=O)NC4(CCNCC4)CC(=O)NO
InChI
InChI=1S/C25H28N4O4/c1-17-14-19(21-4-2-3-5-22(21)27-17)16-33-20-8-6-18(7-9-20)24(31)28-25(15-23(30)29-32)10-12-26-13-11-25/h2-9,14,26,32H,10-13,15-16H2,1H3,(H,28,31)(H,29,30)
InChIKey
BODLESUVCQEUII-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10160968
ChEBI ID
CHEMBL208009
TTD ID
D0H6CK
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
ADAM metallopeptidase with thrombospondin 1 (ADAMTS1) TTS2TEI ATS1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and structure-activity relationship of a novel, achiral series of TNF-alpha converting enzyme inhibitors. Bioorg Med Chem Lett. 2006 May 15;16(10):2699-704.