Details of the Drug

General Information of Drug (ID: DMYTV49)

Drug Name
Pyrrolo[2,3-d]pyrimidine derivative 12
Synonyms PMID28705083-Compound-10
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 544.6
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C33H32N6O2
IUPAC Name
(E)-N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
Canonical SMILES
CN(C/C=C/C(=O)N(C)C1=CC=CC(=C1)N2C=C(C3=C(N=CN=C32)N)C4=CC=C(C=C4)OC5=CC=CC=C5)C6CC6
InChI
InChI=1S/C33H32N6O2/c1-37(24-15-16-24)19-7-12-30(40)38(2)25-8-6-9-26(20-25)39-21-29(31-32(34)35-22-36-33(31)39)23-13-17-28(18-14-23)41-27-10-4-3-5-11-27/h3-14,17-18,20-22,24H,15-16,19H2,1-2H3,(H2,34,35,36)/b12-7+
InChIKey
NARJNVJAUDCMNV-KPKJPENVSA-N
Cross-matching ID
PubChem CID
71217672
TTD ID
D0QW4H

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.