Details of the Drug

General Information of Drug (ID: DM2E7DJ)

Drug Name
Pyrrolo[2,3-d]pyrimidine derivative 20
Synonyms PMID28705083-Compound-18
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 614.7
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C37H38N6O3
IUPAC Name
8-cyclopropyl-4-[2-(hydroxymethyl)-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
Canonical SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(N=CN=C4N3)C5=C(C(=CC=C5)N6CCOC7=C(C6=O)C=CC(=C7)C8CC8)CO
InChI
InChI=1S/C37H38N6O3/c1-41-13-15-42(16-14-41)21-24-5-7-26(8-6-24)32-20-30-35(38-23-39-36(30)40-32)28-3-2-4-33(31(28)22-44)43-17-18-46-34-19-27(25-9-10-25)11-12-29(34)37(43)45/h2-8,11-12,19-20,23,25,44H,9-10,13-18,21-22H2,1H3,(H,38,39,40)
InChIKey
AYQKNTPWCXIAQQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72188716
TTD ID
D0Q1BE

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.