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]
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
ChEBI ID
CHEMBL225411
CAS Number
666260-75-9
UNII
VL1I6P2DZ8
DrugBank ID
DB11903
TTD ID
D0Q7NB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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) 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.