 Genomics of Drug Sensitivity in Cancer |
Omipalisib
|
| Synonyms |
GSK2126458, GSK-2126458, EX-8678, GSK458
|
| Targets |
PI3K (class 1), MTORC1, MTORC2
|
| Target pathway |
PI3K/MTOR signaling
|
| PubCHEM ID |
25167777
|
| Jsmol |
|
| Download molecule |
25167777
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
|
| Smiles |
S(=O)(=O)(NC1(=C(OC)N=CC(=C1)C4(=CC=2(C(=NC=CC=2C3(=CN=NC=C3))C=C4))))C5(=C(F)C=C(F)C=C5)
|
| Cluster number |
40
|
| calculated LogS |
-6,957
|
| Molecular weight |
505,504
|
| calculated LogP |
3,2454
|
| H-Acceptors |
8
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-0,6312
|
| DrugScore |
0,260053082324877
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,7461
|
| Rat Acute Toxicity |
2,276
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
1,1985
|
| 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 |
0,4898
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 1A2 Inhibitor |
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 |
-3,9808
|
