 Genomics of Drug Sensitivity in Cancer |
JNK-9L
|
| Synonyms |
KIN001-204, JNK inhibitor 9l
|
| Targets |
JNK2, JNK3
|
| Target pathway |
JNK and p38 signaling
|
| PubCHEM ID |
25222038
|
| Jsmol |
|
| Download molecule |
25222038
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C26H27FN8O2/c27-20-15-19(16-23(17-20)33-7-11-36-12-8-33)24-5-6-28-25(31-24)30-21-1-3-22(4-2-21)35-18-29-26(32-35)34-9-13-37-14-10-34/h1-6,15-18H,7-14H2,(H,28,30,31)
|
| Smiles |
FC2(=CC(N1(CCOCC1))=CC(=C2)C3(=NC(=NC=C3)NC6(=CC=C(N5(N=C(N4(CCOCC4))N=C5))C=C6)))
|
| Cluster number |
38
|
| calculated LogS |
-5,142
|
| Molecular weight |
502,552
|
| calculated LogP |
2,5999
|
| H-Acceptors |
10
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
2,626
|
| DrugScore |
0,182165663849913
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,4331
|
| Rat Acute Toxicity |
2,5147
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
1,4315
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor2 |
Non-inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,5394
|
| AMES Toxicity |
Non 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 |
Non-required
|
| Blood-Brain Barrier |
BBB+
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
Low HBT
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Mitochondria
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,2911
|
