 Genomics of Drug Sensitivity in Cancer |
Alectinib
|
| Synonyms |
CH5424802, CH 542802, Alecensa
|
| Targets |
ALK
|
| Target pathway |
RTK signaling
|
| PubCHEM ID |
49806720
|
| Jsmol |
|
| Download molecule |
49806720
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
|
| Smiles |
O=C4(C3(=C(C=C(N2(CCC(N1(CCOCC1))CC2))C(=C3)CC)C(C)(C)C6(=C4C5(=C(C=C(C#N)C=C5)N6))))
|
| Cluster number |
25
|
| calculated LogS |
-6,018
|
| Molecular weight |
482,626
|
| calculated LogP |
4,7668
|
| H-Acceptors |
6
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-0,65912
|
| DrugScore |
0,2564326289308
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,9339
|
| Rat Acute Toxicity |
2,7592
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
1,382
|
| 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 |
0,3858
|
| 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 |
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 |
-3,6318
|
