Details of the Drug

General Information of Drug (ID: DMXWVN2)

Drug Name
Pyrrolo[2,3-d]pyrimidine derivative 17
Synonyms PMID28705083-Compound-15
Indication
Disease Entry ICD 11 Status REF
Autoimmune disease 4A40-4A45 Patented [1]
Solid tumour/cancer 2A00-2F9Z Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 549.7
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C32H35N7O2
IUPAC Name
(E)-2-[2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile
Canonical SMILES
CC(C)(/C=C(\\C#N)/C(=O)N1CCCC1CN2C=C(C3=C(N=CN=C32)N)C4=CC=C(C=C4)OC5=CC=CC=C5)N(C)C
InChI
InChI=1S/C32H35N7O2/c1-32(2,37(3)4)17-23(18-33)31(40)39-16-8-9-24(39)19-38-20-27(28-29(34)35-21-36-30(28)38)22-12-14-26(15-13-22)41-25-10-6-5-7-11-25/h5-7,10-15,17,20-21,24H,8-9,16,19H2,1-4H3,(H2,34,35,36)/b23-17+
InChIKey
BJBBMHJDZCVALB-HAVVHWLPSA-N
Cross-matching ID
PubChem CID
90002026
TTD ID
D0V8JZ
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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

The Studied Disease Autoimmune disease
ICD Disease Classification 4A40-4A45
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.