Details of the Drug

General Information of Drug (ID: DMQGI0R)

Drug Name
Pyrrolo[2,3-d]pyrimidine derivative 32
Synonyms PMID28705083-Compound-30
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 427.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H25N7O
IUPAC Name
1-[3-[[5-(1-benzylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
Canonical SMILES
C=CC(=O)N1CCCC(C1)NC2=NC=NC3=C2C(=CN3)C4=CN(N=C4)CC5=CC=CC=C5
InChI
InChI=1S/C24H25N7O/c1-2-21(32)30-10-6-9-19(15-30)29-24-22-20(12-25-23(22)26-16-27-24)18-11-28-31(14-18)13-17-7-4-3-5-8-17/h2-5,7-8,11-12,14,16,19H,1,6,9-10,13,15H2,(H2,25,26,27,29)
InChIKey
KOFRBWGSVPRLLQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86764737
TTD ID
D0Q8LH

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.