Details of the Drug

General Information of Drug (ID: DMOV0AP)

Drug Name

842166X

Synonyms

GW842166X; 666260-75-9; GW 842166X; GW-842166X; UNII-VL1I6P2DZ8; VL1I6P2DZ8; GW842166; GW 842166; CHEMBL225411; 2-((2,4-dichlorophenyl)amino)-N-((tetrahydro-2H-pyran-4-yl)methyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide; TWQYWUXBZHPIIV-UHFFFAOYSA-N; 842166X; MLS006010287; C18H17Cl2F3N4O2; SCHEMBL3015040; DTXSID60216786; MolPort-009-019-316; HMS3656P06; BCP05306; ZINC3947932; BDBM50211843; s2778; 2455AH; AKOS032945128; DB11903; BCP9000755; CS-7768; SB19546; API0013938; GW-842,166X; NCGC00346697-05; NCGC00346697-01; KB-77649; HY-14167

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

449.3

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C18H17Cl2F3N4O2
IUPAC Name: 2-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
Canonical SMILES: C1COCCC1CNC(=O)C2=CN=C(N=C2C(F)(F)F)NC3=C(C=C(C=C3)Cl)Cl
InChI: InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
InChIKey: TWQYWUXBZHPIIV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10253143
CAS Number: 666260-75-9
UNII: VL1I6P2DZ8
DrugBank ID: DB11903
TTD ID: D0Q7NB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cannabinoid receptor 2 (CB2)	TTMSFAW	CNR2_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Pain

ICD Disease Classification

MG30-MG3Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cannabinoid receptor 2 (CB2)	DTT	CNR2	3.82E-02	-0.43	-1.18

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00444769) Dental Pain 3rd Molar Tooth Extraction GW842166. U.S. National Institutes of Health.
2	The agonist binding mechanism of human CB2 receptor studied by molecular dynamics simulation, free energy calculation and 3D-QSAR studies. Yao Xue Xue Bao. 2013 Sep;48(9):1436-49.