Details of the Drug

General Information of Drug (ID: DMFDLHN)

Drug Name
Pyrrolidinyl urea derivative 3
Synonyms PMID28270010-Compound-Figure12-10
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 553.6
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C28H30F3N7O2
IUPAC Name
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(4-fluorophenyl)-4-methyl-5-(1-methylpyrazol-4-yl)pyrazol-3-yl]urea
Canonical SMILES
CC1=C(N(N=C1C2=CN(N=C2)C)C3=CC=C(C=C3)F)NC(=O)N[C@@H]4CN(C[C@H]4C5=CC(=C(C=C5)F)F)CCOC
InChI
InChI=1S/C28H30F3N7O2/c1-17-26(19-13-32-36(2)14-19)35-38(21-7-5-20(29)6-8-21)27(17)34-28(39)33-25-16-37(10-11-40-3)15-22(25)18-4-9-23(30)24(31)12-18/h4-9,12-14,22,25H,10-11,15-16H2,1-3H3,(H2,33,34,39)/t22-,25+/m0/s1
InChIKey
XWJMJPIDPZSDIR-WIOPSUGQSA-N
Cross-matching ID
PubChem CID
71040977
TTD ID
D0LB7Z

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.