 Genomics of Drug Sensitivity in Cancer |
QS11
|
| Synonyms |
944328-88-5
|
| Targets |
ARFGAP1
|
| Target pathway |
Other
|
| PubCHEM ID |
4263900
|
| Jsmol |
|
| Download molecule |
4263900
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C20H22ClN3O5/c1-12(20(25)22-17-10-15(24(26)27)4-5-16(17)21)23-7-6-13-8-18(28-2)19(29-3)9-14(13)11-23/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,22,25)
|
| Smiles |
ClC3(=C(NC(=O)C(N2(CC1(=C(C=C(OC)C(=C1)OC)CC2)))C)C=C([N+](=O)[O-])C=C3)
|
| Cluster number |
120
|
| calculated LogS |
-4,363
|
| Molecular weight |
419,864
|
| calculated LogP |
1,1479
|
| H-Acceptors |
8
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
-0,05944
|
| DrugScore |
0,314227744832107
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,144
|
| Rat Acute Toxicity |
2,6283
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,7978
|
| 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 |
0,8207
|
| AMES Toxicity |
AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
Non-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 |
Low CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,7038
|
