Details of the Drug

General Information of Drug (ID: DM5UQK6)

Drug Name
Thiazole derivative 4
Synonyms PMID28270010-Compound-Figure15-b
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 523.5
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H20F3N7OS
IUPAC Name
1-[4-methyl-5-(1-methylpyrazol-4-yl)-2-phenylpyrazol-3-yl]-3-[4-phenyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]urea
Canonical SMILES
CC1=C(N(N=C1C2=CN(N=C2)C)C3=CC=CC=C3)NC(=O)NC4=C(N=C(S4)C(F)(F)F)C5=CC=CC=C5
InChI
InChI=1S/C25H20F3N7OS/c1-15-19(17-13-29-34(2)14-17)33-35(18-11-7-4-8-12-18)21(15)31-24(36)32-22-20(16-9-5-3-6-10-16)30-23(37-22)25(26,27)28/h3-14H,1-2H3,(H2,31,32,36)
InChIKey
OKQYVMVRBRSVES-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73891136
TTD ID
D0JU4R

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.