 Genomics of Drug Sensitivity in Cancer |
GSK319347A
|
| Synonyms |
KIN001-135, IKK-3 inhibitor
|
| Targets |
IKK
|
| Target pathway |
Other
|
| PubCHEM ID |
11626927
|
| Jsmol |
|
| Download molecule |
11626927
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C22H19N3O5S2/c1-28-17-8-15-16(9-18(17)29-2)25(13-24-15)22-10-19(20(11-23)31-22)30-12-14-6-4-5-7-21(14)32(3,26)27/h4-10,13H,12H2,1-3H3
|
| Smiles |
S(=O)(=O)(C1(=C(C=CC=C1)COC2(=C(SC(=C2)N4(C3(=C(C=C(OC)C(=C3)OC)N=C4)))C#N)))C
|
| Cluster number |
65
|
| calculated LogS |
-8,395
|
| Molecular weight |
469,541
|
| calculated LogP |
2,985
|
| H-Acceptors |
8
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-0,8205
|
| DrugScore |
0,252221216363087
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,2479
|
| Rat Acute Toxicity |
2,5844
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,8813
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor2 |
Inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,5576
|
| 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 |
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 |
Lysosome
|
| Human Intestinal Absorption |
HIA-
|
| Aqueous solubility |
-4,0867
|
