Details of the Drug

General Information of Drug (ID: DM6BTMX)

Drug Name
Pyrrolo[2,3-d]pyrimidine derivative 33
Synonyms PMID28705083-Compound-31
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 474.9
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H23ClN6O2
IUPAC Name
N-[3-[5-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
Canonical SMILES
C=CC(=O)NC1=CC=CC(=C1)C2=C3C(=CNC3=NC(=N2)NC4=CC(=CC=C4)N5CCOCC5)Cl
InChI
InChI=1S/C25H23ClN6O2/c1-2-21(33)28-17-6-3-5-16(13-17)23-22-20(26)15-27-24(22)31-25(30-23)29-18-7-4-8-19(14-18)32-9-11-34-12-10-32/h2-8,13-15H,1,9-12H2,(H,28,33)(H2,27,29,30,31)
InChIKey
OQGHSORLLAGPRT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73669702
TTD ID
D0J8UO

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.