 Genomics of Drug Sensitivity in Cancer |
Luminespib
|
| Synonyms |
AUY922, VER-52296,NVP-AUY922, AUY
|
| Targets |
HSP90
|
| Target pathway |
Protein stability and degradation
|
| PubCHEM ID |
10096043
|
| Jsmol |
|
| Download molecule |
10096043
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,28,30H,4,9-12,15H2,1-3H3,(H,27,32)/b25-20-
|
| Smiles |
O=C4(C(=C1(ONC(=C1C3(=CC=C(CN2(CCOCC2))C=C3))C(=O)NCC))C=C(C(C)C)C(=C4)O)
|
| Cluster number |
89
|
| calculated LogS |
-3,108
|
| Molecular weight |
465,548
|
| calculated LogP |
1,3356
|
| H-Acceptors |
8
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
5,1625
|
| DrugScore |
0,265331564004275
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,2217
|
| Rat Acute Toxicity |
2,6215
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,4121
|
| P-glycoprotein Substrate |
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 |
Inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,4397
|
| AMES Toxicity |
Non 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 |
-2,7732
|
