Details of the Drug

General Information of Drug (ID: DMNIER3)

Drug Name
Pyrazolo[1,5-a]pyrimidine derivative 17
Synonyms PMID28270010-Compound-Figure10a-4
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 455.5
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C23H26FN5O4
IUPAC Name
N-cyclopropyl-5-[(2R)-2-[3-(2,3-dihydroxypropoxy)-5-fluorophenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Canonical SMILES
C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)C(=O)NC4CC4)C5=CC(=CC(=C5)F)OCC(CO)O
InChI
InChI=1S/C23H26FN5O4/c24-15-8-14(9-18(10-15)33-13-17(31)12-30)20-2-1-6-28(20)21-5-7-29-22(27-21)19(11-25-29)23(32)26-16-3-4-16/h5,7-11,16-17,20,30-31H,1-4,6,12-13H2,(H,26,32)/t17?,20-/m1/s1
InChIKey
YDZSAJWQPHVDHL-UUSAFJCLSA-N
Cross-matching ID
PubChem CID
66853176
TTD ID
D00DIZ

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.