 Genomics of Drug Sensitivity in Cancer |
SB590885
|
| Synonyms |
SB-590885
|
| Targets |
BRAF
|
| Target pathway |
ERK MAPK signaling
|
| PubCHEM ID |
11316960
|
| Jsmol |
|
| Download molecule |
11316960
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,28H,6,10,15-16H2,1-2H3,(H,29,30)/b26-21-
|
| Smiles |
O=NC5(=C4(C(=CC(=C2(N=C(C1(=CC=C(OCCN(C)C)C=C1))NC2=C3(C=CNC=C3)))C=C4)CC5))
|
| Cluster number |
78
|
| calculated LogS |
-4,217
|
| Molecular weight |
453,544
|
| calculated LogP |
1,9842
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
3,8198
|
| DrugScore |
0,239873279700552
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,994
|
| Rat Acute Toxicity |
2,6711
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
1,1288
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor2 |
Inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,5815
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-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 |
Inhibitor
|
| Subcellular localization |
Mitochondria
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,1954
|
