Details of the Drug

General Information of Drug (ID: DMYFP95)

Drug Name
Pyrrolidinyl urea derivative 2
Synonyms PMID28270010-Compound-Figure12-1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 503.6
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C28H33N5O4
IUPAC Name
methyl 3-methoxy-2-[(3R,4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate
Canonical SMILES
COCC(C(=O)OC)N1C[C@H]([C@@H](C1)NC(=O)NC2=C3CCCC3=NN2C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H33N5O4/c1-36-18-25(27(34)37-2)32-16-22(19-10-5-3-6-11-19)24(17-32)29-28(35)30-26-21-14-9-15-23(21)31-33(26)20-12-7-4-8-13-20/h3-8,10-13,22,24-25H,9,14-18H2,1-2H3,(H2,29,30,35)/t22-,24+,25?/m0/s1
InChIKey
JOOGNXILJRJIEZ-LNJIZIIWSA-N
Cross-matching ID
PubChem CID
118129006
TTD ID
D0JJ0T

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.