 Genomics of Drug Sensitivity in Cancer |
GSK1904529A
|
| Synonyms |
GSK-1904529A, GSK 1904529A
|
| Targets |
IGF1R, IR
|
| Target pathway |
IGFR signaling
|
| PubCHEM ID |
25124816
|
| Jsmol |
|
| Download molecule |
25124816
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C44H47F2N9O5S/c1-5-28-26-35(38(60-3)27-36(28)53-19-15-30(16-20-53)52-21-23-54(24-22-52)61(4,57)58)49-44-47-17-14-34(48-44)42-40(50-39-11-6-7-18-55(39)42)29-12-13-37(59-2)31(25-29)43(56)51-41-32(45)9-8-10-33(41)46/h6-14,17-18,25-27,30H,5,15-16,19-
|
| Smiles |
S(=O)(=O)(N8(CCN(C7(CCN(C6(=C(C=C(NC5(=NC(C=2(N1(C(C=CC=C1)=NC=2C3(=CC(=C(OC)C=C3)C(=O)NC4(=C(F)C=CC=C4F)))))=CC=N5))C(=C6)OC)CC))CC7))CC8))C
|
| Cluster number |
42
|
| calculated LogS |
-10,163
|
| Molecular weight |
851,977
|
| calculated LogP |
6,3969
|
| H-Acceptors |
14
|
| H-Donors |
2
|
| Ro5 violations |
3
|
| Druglikeness |
8,0271
|
| DrugScore |
5,50045281717155E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,3723
|
| Rat Acute Toxicity |
2,6692
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,7824
|
| 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 |
0,5815
|
| 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 |
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 |
-3,9415
|
