Details of the Drug

General Information of Drug (ID: DMSXH8K)

Drug Name
Pyrrolo[2,3-d]pyrimidine derivative 18
Synonyms PMID28705083-Compound-16
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 556.7
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C34H32N6O2
IUPAC Name
4-cyclopropyl-N-[2-methyl-3-[6-[4-(piperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
Canonical SMILES
CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C3CC3)C4=C5C=C(NC5=NC=N4)C6=CC=C(C=C6)C(=O)N7CCNCC7
InChI
InChI=1S/C34H32N6O2/c1-21-27(3-2-4-29(21)39-33(41)25-11-7-23(8-12-25)22-5-6-22)31-28-19-30(38-32(28)37-20-36-31)24-9-13-26(14-10-24)34(42)40-17-15-35-16-18-40/h2-4,7-14,19-20,22,35H,5-6,15-18H2,1H3,(H,39,41)(H,36,37,38)
InChIKey
JIGUYYJYCISLMS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71760910
TTD ID
D0WN2X

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.