 Genomics of Drug Sensitivity in Cancer |
GW441756
|
| Synonyms |
GW 441756
|
| Targets |
NTRK1
|
| Target pathway |
RTK signaling
|
| PubCHEM ID |
9943465
|
| Jsmol |
|
| Download molecule |
9943465
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)/b13-9-
|
| Smiles |
O=C1(NC=4(C=CC=NC=4(C1=CC=3(C2(=C(C=CC=C2)N(C=3)C)))))
|
| Cluster number |
93
|
| calculated LogS |
-2,786
|
| Molecular weight |
275,31
|
| calculated LogP |
1,491
|
| H-Acceptors |
4
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
3,8318
|
| DrugScore |
0,897710055385415
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,9447
|
| Rat Acute Toxicity |
2,673
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
1,5735
|
| P-glycoprotein Substrate |
Non-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 |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,4469
|
| AMES Toxicity |
AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
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 |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,0099
|
