Details of the Drug

General Information of Drug (ID: DMTYN2D)

Drug Name
Pyrazolo[1,5-a]pyrimidine derivative 16
Synonyms PMID28270010-Compound-Figure10a-3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 494.6
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C26H31FN6O3
IUPAC Name
N-cyclopropyl-5-[(2R)-2-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]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=C(C=CC(=C5)F)OCCN6CCOCC6
InChI
InChI=1S/C26H31FN6O3/c27-18-3-6-23(36-15-12-31-10-13-35-14-11-31)20(16-18)22-2-1-8-32(22)24-7-9-33-25(30-24)21(17-28-33)26(34)29-19-4-5-19/h3,6-7,9,16-17,19,22H,1-2,4-5,8,10-15H2,(H,29,34)/t22-/m1/s1
InChIKey
DXRCURBJOZPWHE-JOCHJYFZSA-N
Cross-matching ID
PubChem CID
67500657
ChEBI ID
CHEMBL3675962
TTD ID
D0BZ0T
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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]
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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.