Details of the Drug

General Information of Drug (ID: DMGZ59Q)

Drug Name
Pyrazolo[1,5-a]pyrimidine derivative 26
Synonyms PMID28270010-Compound-Figure9-3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 454.5
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H27FN6O3
IUPAC Name
(3S)-N-[5-[(2R)-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypiperidine-1-carboxamide
Canonical SMILES
COC1=C(C=C(C=C1)F)[C@H]2CCCN2C3=NC4=C(C=NN4C=C3)NC(=O)N5CCC[C@@H](C5)O
InChI
InChI=1S/C23H27FN6O3/c1-33-20-7-6-15(24)12-17(20)19-5-3-10-29(19)21-8-11-30-22(27-21)18(13-25-30)26-23(32)28-9-2-4-16(31)14-28/h6-8,11-13,16,19,31H,2-5,9-10,14H2,1H3,(H,26,32)/t16-,19+/m0/s1
InChIKey
RGIQATAASXNYCK-QFBILLFUSA-N
Cross-matching ID
PubChem CID
58386265
TTD ID
D09SYD

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.