 Genomics of Drug Sensitivity in Cancer |
JW-7-52-1
|
| Synonyms |
NA
|
| Targets |
MTOR
|
| Target pathway |
PI3K/MTOR signaling
|
| PubCHEM ID |
49836027
|
| Jsmol |
|
| Download molecule |
49836027
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3
|
| Smiles |
FC(F)(F)C2(=C(N1(CCN(C(=O)CC)CC1))C=CC(=C2)N4(C=3(C=5(C(N=CC=3C=CC4=O)=CC=C(C=5)C=6(C=NC7(=CC=CC=C7(C=6)))))))
|
| Cluster number |
24
|
| calculated LogS |
-8,841
|
| Molecular weight |
607,634
|
| calculated LogP |
6,5509
|
| H-Acceptors |
7
|
| H-Donors |
0
|
| Ro5 violations |
2
|
| Druglikeness |
-1,1575
|
| DrugScore |
6,77618751806034E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,3961
|
| Rat Acute Toxicity |
2,8661
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,9116
|
| 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 |
0,5758
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
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 |
-4,2314
|
