 Genomics of Drug Sensitivity in Cancer |
FR-180204
|
| Synonyms |
FR 180204, FR180204, ERK Inhibitor II
|
| Targets |
ERK1, ERK2
|
| Target pathway |
ERK MAPK signaling
|
| PubCHEM ID |
11493598
|
| Jsmol |
|
| Download molecule |
11493598
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)
|
| Smiles |
N2(=NC1(=NNC(=C1C=C2C=3(C(=NN4(C=3C=CC=C4))C5(=CC=CC=C5)))N))
|
| Cluster number |
70
|
| calculated LogS |
-5,218
|
| Molecular weight |
327,35
|
| calculated LogP |
1,1184
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-0,68095
|
| DrugScore |
0,216610620126024
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,4352
|
| Rat Acute Toxicity |
2,6022
|
| Acute Oral Toxicity |
II
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
0,7223
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor |
Non-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 |
0,476
|
| AMES Toxicity |
AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-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 |
Danger
|
| 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 |
-2,6415
|
