Details of the Drug

General Information of Drug (ID: DMKE7YO)

Drug Name
Pyrazolo[1,5-a]pyrimidine derivative 25
Synonyms PMID28270010-Compound-Figure9-2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 408.4
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H18F2N6O
IUPAC Name
1-cyano-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]cyclopropane-1-carboxamide
Canonical SMILES
C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)C4(CC4)C#N)C5=C(C=CC(=C5)F)F
InChI
InChI=1S/C21H18F2N6O/c22-13-3-4-15(23)14(10-13)17-2-1-8-28(17)18-5-9-29-19(27-18)16(11-25-29)26-20(30)21(12-24)6-7-21/h3-5,9-11,17H,1-2,6-8H2,(H,26,30)/t17-/m1/s1
InChIKey
XFKSYGFIGZCVDN-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
58386283
TTD ID
D03USW

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.