Details of the Drug

General Information of Drug (ID: DMA9PM4)

Drug Name
Pyrrolo[2,3-d]pyrimidine derivative 31
Synonyms PMID28705083-Compound-29
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 594.7
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C33H34N6O3S
IUPAC Name
5-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-2-carboxamide
Canonical SMILES
CC1=C(C=CC(=C1)C2=C3C=C(NC3=NC=N2)C4=CC=C(C=C4)C(=O)N5CCOCC5)CNC(=O)C6=NC=C(S6)C(C)(C)C
InChI
InChI=1S/C33H34N6O3S/c1-20-15-23(9-10-24(20)17-34-30(40)31-35-18-27(43-31)33(2,3)4)28-25-16-26(38-29(25)37-19-36-28)21-5-7-22(8-6-21)32(41)39-11-13-42-14-12-39/h5-10,15-16,18-19H,11-14,17H2,1-4H3,(H,34,40)(H,36,37,38)
InChIKey
HVNCDYSVQHLXPA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122662718
TTD ID
D0W3BE

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.