Details of the Drug

General Information of Drug (ID: DM541QW)

Drug Name	N-(benzimidazolylcarbonyl)-piperidine derivative 1
Synonyms	PMID28895472-Compound-14
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	301.4
	Logarithm of the Partition Coefficient (xlogp)	2.3
	Rotatable Bond Count (rotbonds)	3
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	3
Chemical Identifiers	Formula C17H23N3O2 IUPAC Name 1H-benzimidazol-2-yl-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone Canonical SMILES CC(C)(CC1CCN(CC1)C(=O)C2=NC3=CC=CC=C3N2)O InChI InChI=1S/C17H23N3O2/c1-17(2,22)11-12-7-9-20(10-8-12)16(21)15-18-13-5-3-4-6-14(13)19-15/h3-6,12,22H,7-11H2,1-2H3,(H,18,19) InChIKey ZCKTVNQIWGZETA-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 46909812 TTD ID D0N3XY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dihydrodiol dehydrogenase type I (AKR1C3)	TT5ZWB6	AK1C3_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dihydrodiol dehydrogenase type I (AKR1C3)	DTT	AKR1C3	4.06E-01	1.39	0.74

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Aldo-Keto Reductase (AKR) 1C3 inhibitors: a patent review.Expert Opin Ther Pat. 2017 Dec;27(12):1329-1340.