Details of the Drug

General Information of Drug (ID: DMX1ANB)

Drug Name
Pyrrolo[2,3-d]pyrimidine derivative 26
Synonyms PMID28705083-Compound-24
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 451.9
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H18ClN7O3
IUPAC Name
4-amino-N-(5-chloro-1,3-benzoxazol-2-yl)-7-(1-prop-2-enoylpyrrolidin-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
Canonical SMILES
C=CC(=O)N1CCC(C1)N2C=C(C3=C(N=CN=C32)N)C(=O)NC4=NC5=C(O4)C=CC(=C5)Cl
InChI
InChI=1S/C21H18ClN7O3/c1-2-16(30)28-6-5-12(8-28)29-9-13(17-18(23)24-10-25-19(17)29)20(31)27-21-26-14-7-11(22)3-4-15(14)32-21/h2-4,7,9-10,12H,1,5-6,8H2,(H2,23,24,25)(H,26,27,31)
InChIKey
HDJGAVFAWSMJSN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118519862
TTD ID
D0R9HP

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.