Details of the Drug

General Information of Drug (ID: DMZQF9R)

Drug Name
Pyrrolo[2,3-d]pyrimidine derivative 24
Synonyms PMID28705083-Compound-22
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 445.5
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H23N5O4
IUPAC Name
N-[3-[[2-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
Canonical SMILES
COCCOC1=CC=C(C=C1)NC2=NC3=C(C=CN3)C(=N2)OC4=CC=CC(=C4)NC(=O)C=C
InChI
InChI=1S/C24H23N5O4/c1-3-21(30)26-17-5-4-6-19(15-17)33-23-20-11-12-25-22(20)28-24(29-23)27-16-7-9-18(10-8-16)32-14-13-31-2/h3-12,15H,1,13-14H2,2H3,(H,26,30)(H2,25,27,28,29)
InChIKey
GVVINAQSLGCCRZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
90468938
TTD ID
D0Z2PC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Epidermal growth factor receptor (EGFR) TTGKNB4 EGFR_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
Epidermal growth factor receptor (EGFR) DTT EGFR 2.09E-05 0.4 190.08
Epidermal growth factor receptor (EGFR) DTT EGFR 6.32E-04 0.39 1.69
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.