BGT-226

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Synonyms
Status
Molecule Category Mixture
UNII ZXE7F2GMJJ
EPA CompTox DTXSID60238600

Structure

InChI Key BMMXYEBLEBULND-UHFFFAOYSA-N
Smiles COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChI
InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H25F3N6O2
Molecular Weight 534.54
AlogP 4.38
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 77.21
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 39.0

Pharmacology

Mechanism of Action Action Reference
PI3-kinase class I inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 4-63 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4-63 - - -
Trypanosoma brucei
- 950 - - -

Target Conservation

Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Organism : Homo sapiens
O00329 ENSG00000171608
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit beta
Organism : Homo sapiens
O00459 ENSG00000105647
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit alpha
Organism : Homo sapiens
P27986 ENSG00000145675
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Organism : Homo sapiens
P42336 ENSG00000121879
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
Organism : Homo sapiens
P42338 ENSG00000051382
Protein: Serine/threonine-protein kinase mTOR
Description: Serine/threonine-protein kinase mTOR
Organism : Homo sapiens
P42345 ENSG00000198793
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Organism : Homo sapiens
P48736 ENSG00000105851
Protein: PI3-kinase class I
Description: Phosphoinositide 3-kinase regulatory subunit 5
Organism : Homo sapiens
Q8WYR1 ENSG00000141506
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit gamma
Organism : Homo sapiens
Q92569 ENSG00000117461

Cross References

Resources Reference
ChEBI 71967
ChEMBL CHEMBL3218578
FDA SRS ZXE7F2GMJJ
Guide to Pharmacology 7951
SureChEMBL SCHEMBL146939
ZINC ZINC000073069304
ChEBI 71953
ChEMBL CHEMBL3545096
FDA SRS 4YG62LG876
SureChEMBL SCHEMBL996046
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