 Genomics of Drug Sensitivity in Cancer |
A-770041
|
| Synonyms |
KIN001-111
|
| Targets |
LCK, FYN
|
| Target pathway |
Other, kinases
|
| PubCHEM ID |
9549184
|
| Jsmol |
|
| Download molecule |
9549184
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)
|
| Smiles |
O=C(NC5(=C(OC)C=C(C3(=NN(C2(CCC(N1(CCN(C(=O)C)CC1))CC2))C=4(C3=C(N=CN=4)N)))C=C5))C=6(N(C=7(C=CC=CC=7(C=6)))C)
|
| Cluster number |
102
|
| calculated LogS |
-5,744
|
| Molecular weight |
621,744
|
| calculated LogP |
3,8335
|
| H-Acceptors |
12
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
8,9109
|
| DrugScore |
0,34611651478467
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,2998
|
| Rat Acute Toxicity |
2,7352
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
1,0505
|
| 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 |
0,4449
|
| AMES Toxicity |
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 |
-2,9268
|
