Details of the Drug

General Information of Drug (ID: DM57W29)

Drug Name
Pyrrolo[2,3-d]pyrimidine derivative 30
Synonyms PMID28705083-Compound-28
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 572.7
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C31H33FN6O2S
IUPAC Name
4-[4-[5-fluoro-2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
Canonical SMILES
CC1CCC2=C(C1)C=C(S2)C(=O)NC3=CC(=CC(=C3C)C4=C5C=C(NC5=NC=N4)C6=CCN(CC6)C(=O)N(C)C)F
InChI
InChI=1S/C31H33FN6O2S/c1-17-5-6-26-20(11-17)12-27(41-26)30(39)36-24-14-21(32)13-22(18(24)2)28-23-15-25(35-29(23)34-16-33-28)19-7-9-38(10-8-19)31(40)37(3)4/h7,12-17H,5-6,8-11H2,1-4H3,(H,36,39)(H,33,34,35)
InChIKey
AFEUSBPUCPEXMI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71230726
TTD ID
D05YNZ

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.