Details of the Drug

General Information of Drug (ID: DMO1I4W)

Drug Name
Pyrrolidinyl urea derivative 9
Synonyms PMID28270010-Compound-Figure12-5
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 488
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H27ClFN5O3
IUPAC Name
1-[(3S,4R)-4-(3-chloro-4-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(=C(C=C4)F)Cl)CCOC
InChI
InChI=1S/C24H27ClFN5O3/c1-15-22(31(29-23(15)32)17-6-4-3-5-7-17)28-24(33)27-21-14-30(10-11-34-2)13-18(21)16-8-9-20(26)19(25)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H,29,32)(H2,27,28,33)/t18-,21+/m0/s1
InChIKey
GIFBEFSILNFYRM-GHTZIAJQSA-N
Cross-matching ID
PubChem CID
118128691
TTD ID
D06YON

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.