Details of the Drug

General Information of Drug (ID: DM3GYNM)

Drug Name

PMID18295483C2

Synonyms

GTPL3156

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)

390.5

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C24H26N2O3
IUPAC Name: 1-benzyl-N-(4-cyclohexylphenyl)-3-hydroxy-5-oxo-2H-pyrrole-4-carboxamide
Canonical SMILES: C1CCC(CC1)C2=CC=C(C=C2)NC(=O)C3=C(CN(C3=O)CC4=CC=CC=C4)O
InChI: InChI=1S/C24H26N2O3/c27-21-16-26(15-17-7-3-1-4-8-17)24(29)22(21)23(28)25-20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,27H,2,5-6,9-10,15-16H2,(H,25,28)
InChIKey: JKRIQNNJCFTRAF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Geranyltranstransferase (FDPS)	TTIKWV4	FPPS_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Geranyltranstransferase (FDPS)	DTT	FDPS	7.06E-03	-0.73	-2.57

Molecular Expression Atlas (MEA)

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References

1	Design and structure-activity relationships of potent and selective inhibitors of undecaprenyl pyrophosphate synthase (UPPS): tetramic, tetronic acids and dihydropyridin-2-ones. Bioorg Med Chem Lett.2008 Mar 15;18(6):1840-4.