Details of the Drug

General Information of Drug (ID: DM6IJRG)

Drug Name
Pyrrolo[2,3-d]pyrimidine derivative 29
Synonyms PMID28705083-Compound-27
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 474.5
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C24H23FN8O2
IUPAC Name
5-tert-butyl-N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
Canonical SMILES
CC(C)(C)C1=NC(=NO1)C(=O)NCC2=C(C=C(C=C2)C3=C4C=C(NC4=NC=N3)C5=CN(N=C5)C)F
InChI
InChI=1S/C24H23FN8O2/c1-24(2,3)23-31-21(32-35-23)22(34)26-9-14-6-5-13(7-17(14)25)19-16-8-18(15-10-29-33(4)11-15)30-20(16)28-12-27-19/h5-8,10-12H,9H2,1-4H3,(H,26,34)(H,27,28,30)
InChIKey
XRNHJQXCSOAXLV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
90125978
TTD ID
D05UXK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine-protein kinase BTK (ATK) TTGM6VW BTK_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
Tyrosine-protein kinase BTK (ATK) DTT BTK 3.54E-01 0.24 0.56
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Pyrrolo[2,3-d]pyrimidines active as Btk inhibitors.Expert Opin Ther Pat. 2017 Dec;27(12):1305-1318.