Details of the Drug

General Information of Drug (ID: DME0TUJ)

Drug Name
PMID28270010-Compound-Figure17-3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 517.6
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C28H32FN7O2
IUPAC Name
1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methylpyrazol-4-yl)-2-phenylpyrazol-3-yl]urea
Canonical SMILES
CC1=C(N(N=C1C2=CN(N=C2)C)C3=CC=CC=C3)NC(=O)N[C@@H]4CN(C[C@H]4C5=CC=C(C=C5)F)CCOC
InChI
InChI=1S/C28H32FN7O2/c1-19-26(21-15-30-34(2)16-21)33-36(23-7-5-4-6-8-23)27(19)32-28(37)31-25-18-35(13-14-38-3)17-24(25)20-9-11-22(29)12-10-20/h4-12,15-16,24-25H,13-14,17-18H2,1-3H3,(H2,31,32,37)/t24-,25+/m0/s1
InChIKey
JNTHQYPNOWOSDA-LOSJGSFVSA-N
Cross-matching ID
PubChem CID
71041443
TTD ID
D0D7EG

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.