Details of the Drug

General Information of Drug (ID: DMWVQDA)

Drug Name
N-arylmethyl-N-phenyl cyclic urea derivative 2
Synonyms PMID28270010-Compound-Figure25-2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 538.6
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H29F3N6O3S
IUPAC Name
1-[3-(dimethylamino)propyl]-3-[4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridin-2-yl]urea
Canonical SMILES
CC1(C(=O)N(C(=O)N1CC2=CC(=NC=C2)NC(=O)NCCCN(C)C)C3=CC=C(C=C3)SC(F)(F)F)C
InChI
InChI=1S/C24H29F3N6O3S/c1-23(2)20(34)33(17-6-8-18(9-7-17)37-24(25,26)27)22(36)32(23)15-16-10-12-28-19(14-16)30-21(35)29-11-5-13-31(3)4/h6-10,12,14H,5,11,13,15H2,1-4H3,(H2,28,29,30,35)
InChIKey
GDSXQEMDEPFVIA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
68914518
TTD ID
D02QWP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tropomyosin-related kinase A (TrkA) TTTDVOJ NTRK1_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
Tropomyosin-related kinase A (TrkA) DTT NTRK1 8.72E-01 -0.04 -0.22
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Tropomyosin receptor kinase inhibitors: an updated patent review for 2010-2016 - Part I.Expert Opin Ther Pat. 2017 Jun;27(6):733-751.