Genomics of Drug Sensitivity in Cancer PIK-93
Synonyms PIK 93, PIK93
Targets PI3Kgamma
Target pathway PI3K/MTOR signaling
PubCHEM ID 6852167
Jsmol
Download molecule 6852167
PUBCHEM IUPAC INCHI InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
Smiles ClC2(=C(S(=O)(=O)NCCO)C=C(C=1(SC(NC(=O)C)=NC=1C))C=C2)
Cluster number 107
calculated LogS -4,248
Molecular weight 389,883
calculated LogP 2,4958
H-Acceptors 7
H-Donors 3
Ro5 violations 0
Druglikeness 3,7837
DrugScore 0,571964744950463
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant low
Fish Toxicity High FHMT
Fish Toxicity2 1,5878
Rat Acute Toxicity 2,389
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,0054
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Inhibitor2 Non-inhibitor
Human Ether-a-go-go-Related Gene Inhibition Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2 Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity2 0,456
AMES Toxicity Non AMES toxic
CYP450 2C9 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 3A4 Inhibitor Inhibitor
CYP450 2C19 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2D6 Substrate Non-substrate
Biodegradation Not ready biodegradable
Carcinogenicity (Three-class) Non-carcinogens
Carcinogens Non-required
Blood-Brain Barrier BBB-
CYP Inhibitory Promiscuity High CYP Inhibitory Promiscuity
Honey Bee Toxicity Low HBT
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Mitochondria
Human Intestinal Absorption HIA+
Aqueous solubility -3,5261
Information useful only for research purposes.