Details of the Drug

General Information of Drug (ID: DMV6YXJ)

Drug Name
Pyrrolidinyl urea derivative 10
Synonyms PMID28270010-Compound-Figure12-6
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 489.5
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C24H26F3N5O3
IUPAC Name
1-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-(4-methyl-5-oxo-2-phenyl-1H-pyrazol-3-yl)urea
Canonical SMILES
CC1=C(N(NC1=O)C2=CC=CC=C2)NC(=O)N[C@@H]3CN(C[C@H]3C4=CC(=C(C(=C4)F)F)F)CCOC
InChI
InChI=1S/C24H26F3N5O3/c1-14-22(32(30-23(14)33)16-6-4-3-5-7-16)29-24(34)28-20-13-31(8-9-35-2)12-17(20)15-10-18(25)21(27)19(26)11-15/h3-7,10-11,17,20H,8-9,12-13H2,1-2H3,(H,30,33)(H2,28,29,34)/t17-,20+/m0/s1
InChIKey
YWWGXKZIBWIKLW-FXAWDEMLSA-N
Cross-matching ID
PubChem CID
71041571
TTD ID
D0I8AY

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.