LY 294002   

GtoPdb Ligand ID: 6004

Synonyms: LY-294002 | LY294002 | SF 1101
Compound class: Synthetic organic
Comment: LY 294002 is a selective phosphatidylinositol 3-kinase (PI3K) inhibitor [6], with preference for PI3Kα/δ/β. LY 294002 has also been reported to interact with the unrelated BET bromodomain proteins BRD2, BRD3, and BRD4 [4].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 42.68
Molecular weight 307.12
XLogP 4.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=c1cc(oc2c1cccc2c1ccccc1)N1CCOCC1
Isomeric SMILES O=c1cc(oc2c1cccc2c1ccccc1)N1CCOCC1
InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
InChI Key CZQHHVNHHHRRDU-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one
Synonyms
LY-294002 | LY294002 | SF 1101
Comments
LY 294002 is a selective phosphatidylinositol 3-kinase (PI3K) inhibitor [6], with preference for PI3Kα/δ/β. LY 294002 has also been reported to interact with the unrelated BET bromodomain proteins BRD2, BRD3, and BRD4 [4].
Database Links
CAS Registry No. 154447-36-6
ChEBI CHEBI:65329
ChEMBL Ligand CHEMBL98350
DrugBank Ligand DB02656
GtoPdb PubChem SID 178102626
PubChem CID 3973
RCSB PDB Ligand LY2
Search Google for chemical match using the InChIKey CZQHHVNHHHRRDU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CZQHHVNHHHRRDU
Search UniChem for chemical match using the InChIKey CZQHHVNHHHRRDU-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CZQHHVNHHHRRDU
SynPHARM 82041 (in complex with bromodomain containing 4)
Wikipedia LY294002