Details of the Drug

General Information of Drug (ID: DMVA95G)

Drug Name
Pyrrolo-pyrimidine derivative 5
Synonyms PMID27646564-Compound-7-3
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 417.4
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H15F4N5O
IUPAC Name
3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-fluorobenzamide
Canonical SMILES
C1CC1NC(=O)C2=CC(=C(C=C2)F)C#CC3=CN(C4=NC=NC(=C34)N)CC(F)(F)F
InChI
InChI=1S/C20H15F4N5O/c21-15-6-3-12(19(30)28-14-4-5-14)7-11(15)1-2-13-8-29(9-20(22,23)24)18-16(13)17(25)26-10-27-18/h3,6-8,10,14H,4-5,9H2,(H,28,30)(H2,25,26,27)
InChIKey
SHIKADMSFNHXTC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86292773
TTD ID
D0NH2H

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene c-Ret (RET) TT4DXQT RET_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
Proto-oncogene c-Ret (RET) DTT RET 9.18E-01 -0.36 -0.48
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 RET kinase inhibitors: a review of recent patents (2012-2015).Expert Opin Ther Pat. 2017 Jan;27(1):91-99.