Details of the Drug

General Information of Drug (ID: DMC9TGM)

Drug Name
Pyrrolo[2,3-d]pyrimidine derivative 19
Synonyms PMID28705083-Compound-17
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 597.7
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C36H35N7O2
IUPAC Name
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]phthalazin-1-one
Canonical SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(N=CN=C4N3)C5=C(C(=CC=C5)N6C(=O)C7=C(C=C(C=C7)C8CC8)C=N6)CO
InChI
InChI=1S/C36H35N7O2/c1-41-13-15-42(16-14-41)20-23-5-7-25(8-6-23)32-18-30-34(37-22-38-35(30)40-32)29-3-2-4-33(31(29)21-44)43-36(45)28-12-11-26(24-9-10-24)17-27(28)19-39-43/h2-8,11-12,17-19,22,24,44H,9-10,13-16,20-21H2,1H3,(H,37,38,40)
InChIKey
HPYIZQVYHGPMDT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72193305
TTD ID
D00KPQ

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.