 Genomics of Drug Sensitivity in Cancer |
Masitinib
|
| Synonyms |
AB1010, Masivet
|
| Targets |
KIT, PDGFRA, PDGFRB
|
| Target pathway |
Other, kinases
|
| PubCHEM ID |
10074640
|
| Jsmol |
|
| Download molecule |
10074640
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)
|
| Smiles |
S1(C(=NC(=C1)C2(=CN=CC=C2))NC3(=C(C=CC(=C3)NC(=O)C5(=CC=C(CN4(CCN(C)CC4))C=C5))C))
|
| Cluster number |
90
|
| calculated LogS |
-4,849
|
| Molecular weight |
498,653
|
| calculated LogP |
4,7573
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
9,496
|
| DrugScore |
0,451075185856792
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,5046
|
| Rat Acute Toxicity |
2,6037
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
1,024
|
| 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 |
0,6232
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
Nucleus
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,214
|
