Details of the Drug

General Information of Drug (ID: DM9S07A)

Drug Name
Pyrrolo[2,3-d]pyrimidine derivative 21
Synonyms PMID28705083-Compound-19
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 647.7
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C36H34FN7O4
IUPAC Name
8-cyclopropyl-6-fluoro-4-[2-(hydroxymethyl)-3-[6-[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
Canonical SMILES
C=CC(=O)N1CCCC(C1)N2C=C(C=N2)C3=CC4=C(N=CN=C4N3)C5=C(C(=CC=C5)N6CCOC7=C(C6=O)C(=CC(=C7)C8CC8)F)CO
InChI
InChI=1S/C36H34FN7O4/c1-2-32(46)42-10-4-5-24(18-42)44-17-23(16-40-44)29-15-26-34(38-20-39-35(26)41-29)25-6-3-7-30(27(25)19-45)43-11-12-48-31-14-22(21-8-9-21)13-28(37)33(31)36(43)47/h2-3,6-7,13-17,20-21,24,45H,1,4-5,8-12,18-19H2,(H,38,39,41)
InChIKey
SGCPAQMSTLOCLE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
117934513
TTD ID
D0TI0R

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.