Details of the Drug

General Information of Drug (ID: DMK3GRZ)

Drug Name
PMID28270010-Compound-Figure5-2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 524.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C27H27F3N6O2
IUPAC Name
4-[3-amino-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)benzamide
Canonical SMILES
CC(C(F)(F)F)OC1=CC(=CC2=C1C(=NN2)N)C3=CC(=C(C=C3)C(=O)N)N4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C27H27F3N6O2/c1-16(27(28,29)30)38-23-15-18(13-21-24(23)25(31)34-33-21)17-7-8-20(26(32)37)22(14-17)36-11-9-35(10-12-36)19-5-3-2-4-6-19/h2-8,13-16H,9-12H2,1H3,(H2,32,37)(H3,31,33,34)
InChIKey
NRNLAILVLWFKCG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118256311
TTD ID
D0T2OX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
BDNF/NT-3 growth factors receptor (TrkB) TTKN7QR NTRK2_HUMAN Inhibitor [1]
NT-3 growth factor receptor (TrkC) TTXABCW NTRK3_HUMAN Inhibitor [1]
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
NT-3 growth factor receptor (TrkC) DTT NTRK3 7.06E-04 -0.14 -0.43
Tropomyosin-related kinase A (TrkA) DTT NTRK1 8.72E-01 -0.04 -0.22
BDNF/NT-3 growth factors receptor (TrkB) DTT NTRK2 3.06E-01 -0.15 -0.31
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.