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]
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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

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]

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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.