 Genomics of Drug Sensitivity in Cancer |
GSK429286A
|
| Synonyms |
|
| Targets |
ROCK1, ROCK2
|
| Target pathway |
Cytoskeleton
|
| PubCHEM ID |
11373846
|
| Jsmol |
|
| Download molecule |
11373846
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C21H16F4N4O2/c1-10-19(20(31)28-17-6-12-9-26-29-16(12)8-15(17)22)14(7-18(30)27-10)11-2-4-13(5-3-11)21(23,24)25/h2-6,8-9,14H,7H2,1H3,(H,26,29)(H,27,30)(H,28,31)
|
| Smiles |
FC3(=C(NC(=O)C1(=C(NC(=O)CC1C2(=CC=C(C(F)(F)F)C=C2))C))C=C4(C=NNC4(=C3)))
|
| Cluster number |
74
|
| calculated LogS |
-5,084
|
| Molecular weight |
432,376
|
| calculated LogP |
3,3102
|
| H-Acceptors |
6
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
-1,5348
|
| DrugScore |
0,339667110267592
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,1934
|
| Rat Acute Toxicity |
2,5433
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,8135
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
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 |
0,6102
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
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 |
Danger
|
| 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 |
-3,7706
|
