 Genomics of Drug Sensitivity in Cancer |
PD0325901
|
| Synonyms |
PD-0325901, PD 0325901
|
| Targets |
MEK1, MEK2
|
| Target pathway |
ERK MAPK signaling
|
| PubCHEM ID |
9826528
|
| Jsmol |
|
| Download molecule |
9826528
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
|
| Smiles |
IC2(=CC(F)=C(NC1(=C(F)C(F)=CC=C1C(=O)NOCC(O)CO))C=C2)
|
| Cluster number |
100
|
| calculated LogS |
-5,108
|
| Molecular weight |
482,191
|
| calculated LogP |
2,0157
|
| H-Acceptors |
6
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
-0,21453
|
| DrugScore |
0,242250539382207
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,1208
|
| Rat Acute Toxicity |
2,4033
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,5745
|
| 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 |
0,8031
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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 |
-3,2611
|
