 Genomics of Drug Sensitivity in Cancer |
CI-1040
|
| Synonyms |
CI 1040, PD-18435, PD-184352, 212631-79-3
|
| Targets |
MEK1, MEK2
|
| Target pathway |
ERK MAPK signaling
|
| PubCHEM ID |
6918454
|
| Jsmol |
|
| Download molecule |
6918454
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)
|
| Smiles |
IC3(=CC(Cl)=C(NC1(=C(F)C(F)=CC=C1C(=O)NOCC2(CC2)))C=C3)
|
| Cluster number |
100
|
| calculated LogS |
-6,682
|
| Molecular weight |
478,659
|
| calculated LogP |
4,3331
|
| H-Acceptors |
4
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
0,6605
|
| DrugScore |
0,186943884170261
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,1199
|
| Rat Acute Toxicity |
2,5317
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
1,3263
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor2 |
Non-inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,8801
|
| AMES Toxicity |
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 |
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 |
-3,9689
|
