Details of the Drug

General Information of Drug (ID: DMW2JG8)

Drug Name
Pyrrolidinyl urea derivative 8
Synonyms PMID28270010-Compound-Figure12-4
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 453.5
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H28FN5O3
IUPAC Name
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)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(=CC=C4)F)CCOC
InChI
InChI=1S/C24H28FN5O3/c1-16-22(30(28-23(16)31)19-9-4-3-5-10-19)27-24(32)26-21-15-29(11-12-33-2)14-20(21)17-7-6-8-18(25)13-17/h3-10,13,20-21H,11-12,14-15H2,1-2H3,(H,28,31)(H2,26,27,32)/t20-,21+/m0/s1
InChIKey
HIHSIUUJZCQIBY-LEWJYISDSA-N
Cross-matching ID
PubChem CID
71041580
TTD ID
D0A4YR

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.