 Genomics of Drug Sensitivity in Cancer |
NVP-TAE684
|
| Synonyms |
NVP-TAE 684, TAE684, TAE-684
|
| Targets |
ALK
|
| Target pathway |
RTK signaling
|
| PubCHEM ID |
16038120
|
| Jsmol |
|
| Download molecule |
16038120
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
|
| Smiles |
ClC4(=C(N=C(NC3(=C(OC)C=C(N2(CCC(N1(CCN(C)CC1))CC2))C=C3))N=C4)NC5(=C(S(=O)(=O)C(C)C)C=CC=C5))
|
| Cluster number |
58
|
| calculated LogS |
-5,955
|
| Molecular weight |
614,213
|
| calculated LogP |
4,599
|
| H-Acceptors |
10
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
3,8491
|
| DrugScore |
0,116708888789735
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,3571
|
| Rat Acute Toxicity |
2,5352
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
1,1642
|
| P-glycoprotein Substrate |
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 |
Inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,5673
|
| 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 |
Lysosome
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,9056
|
