General Information of Drug (ID: DMFS2YL)

Drug Name
PMID25991433-Compound-F1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 418.5
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H23FN6O
IUPAC Name
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)purine-2,8-diamine
Canonical SMILES
COC1=CC=C(C=C1)NC2=NC=C3C(=N2)N(C(=N3)NC4=CC=CC=C4F)C5CCCC5
InChI
InChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29)
InChIKey
IMFVPVKPQOQCBY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11647397
ChEBI ID
CHEBI:90530
TTD ID
D0W7MG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mitogen-activated protein kinase (MAPK) TTVOE6D NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.