Details of the Drug

General Information of Drug (ID: DMSOT1R)

Drug Name
PMID28270010-Compound-Figure5-3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 532.7
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C30H40N6O3
IUPAC Name
4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-cyclohexylpiperazin-1-yl)-N-methylbenzamide
Canonical SMILES
CNC(=O)C1=C(C=C(C=C1)C2=CC3=C(C(=C2)OC4CCOCC4)C(=NN3)N)N5CCN(CC5)C6CCCCC6
InChI
InChI=1S/C30H40N6O3/c1-32-30(37)24-8-7-20(18-26(24)36-13-11-35(12-14-36)22-5-3-2-4-6-22)21-17-25-28(29(31)34-33-25)27(19-21)39-23-9-15-38-16-10-23/h7-8,17-19,22-23H,2-6,9-16H2,1H3,(H,32,37)(H3,31,33,34)
InChIKey
QLRPXVWKEWQCQV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118256189
TTD ID
D0V5AG

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.