 Genomics of Drug Sensitivity in Cancer |
Dabrafenib
|
| Synonyms |
GSK2118436, Tafinlar
|
| Targets |
BRAF
|
| Target pathway |
ERK MAPK signaling
|
| PubCHEM ID |
44462760
|
| Jsmol |
|
| Download molecule |
44462760
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
|
| Smiles |
S(=O)(=O)(NC3(=C(F)C(C=1(N=C(C(C)(C)C)SC=1C2(=NC(=NC=C2)N)))=CC=C3))C4(=C(F)C=CC=C4F)
|
| Cluster number |
32
|
| calculated LogS |
-7,001
|
| Molecular weight |
519,571
|
| calculated LogP |
4,5416
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
-3,4961
|
| DrugScore |
0,167382270555533
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,5664
|
| Rat Acute Toxicity |
2,4329
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
0,8948
|
| 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 |
0,5538
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
Non-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 |
-3,7726
|
