Details of the Drug | DrugMAP

General Information of Drug (ID: DML5G6D)

Drug Name	PMID29473428-Compound-71
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 1	Molecular Weight (mw)			410.9
	Logarithm of the Partition Coefficient (xlogp)			6
	Rotatable Bond Count (rotbonds)			4
	Hydrogen Bond Donor Count (hbonddonor)			1
	Hydrogen Bond Acceptor Count (hbondacc)			5
Chemical Identifiers	Formula C21H22ClF3N2O IUPAC Name N-(4-chlorophenyl)-2-[4-[2-(trifluoromethyl)pyridin-4-yl]cyclohexyl]propanamide Canonical SMILES CC(C1CCC(CC1)C2=CC(=NC=C2)C(F)(F)F)C(=O)NC3=CC=C(C=C3)Cl InChI InChI=1S/C21H22ClF3N2O/c1-13(20(28)27-18-8-6-17(22)7-9-18)14-2-4-15(5-3-14)16-10-11-26-19(12-16)21(23,24)25/h6-15H,2-5H2,1H3,(H,27,28) InChIKey WSWKMGSCQQQPBU-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 138490227 TTD ID D0H3ZZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Indoleamine 2,3-dioxygenase 1 (IDO1)	TTZJYKH	I23O1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A patent review of IDO1 inhibitors for cancer.Expert Opin Ther Pat. 2018 Apr;28(4):317-330.