 Genomics of Drug Sensitivity in Cancer |
HG6-64-1
|
| Synonyms |
KIN001-206
|
| Targets |
BRAF
|
| Target pathway |
ERK MAPK signaling
|
| PubCHEM ID |
53302361
|
| Jsmol |
|
| Download molecule |
53302361
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C32H34F3N5O2/c1-4-39-13-15-40(16-14-39)20-25-9-10-26(18-28(25)32(33,34)35)38-31(41)23-6-5-21(2)22(17-23)7-8-24-19-37-30-27(11-12-36-30)29(24)42-3/h5-12,17-19H,4,13-16,20H2,1-3H3,(H,36,37)(H,38,41)/b8-7+
|
| Smiles |
FC(F)(F)C1(=C(C=CC(=C1)NC(=O)C2(=CC(=C(C)C=C2)C=CC4(=C(OC)C3(=C(NC=C3)N=C4))))CN5(CCN(CC)CC5))
|
| Cluster number |
22
|
| calculated LogS |
-6,362
|
| Molecular weight |
577,649
|
| calculated LogP |
5,5653
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
0,66654
|
| DrugScore |
0,218339696862175
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,017
|
| Rat Acute Toxicity |
3,0214
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
0,981
|
| P-glycoprotein Substrate |
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 |
0,6974
|
| 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 |
Non-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 |
-4,0618
|
