Details of the Drug

General Information of Drug (ID: DMXSCEA)

Drug Name

PMID21692504C8

Synonyms

SMR000042088; MLS000077901; SR-01000002103; AC1LD5G0; Oprea1_077264; GTPL8491; MolPort-006-816-887; MolPort-002-586-921; HMS2334H17; ZINC8666605; STK975536; STK649251; AKOS030520112; AKOS005580184; MCULE-9228637026; NCGC00020211-01; SR-01000002103-2; SR-01000002103-3

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)

216.28

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H16N2O
IUPAC Name: 1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile
Canonical SMILES: CC(C)CC1=C2CCCC2=C(C(=O)N1)C#N
InChI: InChI=1S/C13H16N2O/c1-8(2)6-12-10-5-3-4-9(10)11(7-14)13(16)15-12/h8H,3-6H2,1-2H3,(H,15,16)
InChIKey: QOUMCRXJXXVERM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 661524
TTD ID: D05OLW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prolyl endopeptidase-like (PREPL)	TT3HYDO	PPCEL_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A substrate-free activity-based protein profiling screen for the discovery of selective PREPL inhibitors. J Am Chem Soc. 2011 Aug 3;133(30):11665-74.