 Genomics of Drug Sensitivity in Cancer |
MPS-1-IN-1
|
| Synonyms |
|
| Targets |
MPS1
|
| Target pathway |
Mitosis
|
| PubCHEM ID |
25195352
|
| Jsmol |
|
| Download molecule |
25195352
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
|
| Smiles |
S(=O)(=O)(C5(=C(NC1(=C4(C(=NC(=C1)NC3(=C(OC)C=C(N2(CCC(O)CC2))C=C3))NC=C4)))C=CC=C5))C(C)C
|
| Cluster number |
39
|
| calculated LogS |
-7,328
|
| Molecular weight |
535,667
|
| calculated LogP |
4,2095
|
| H-Acceptors |
9
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
-0,82733
|
| DrugScore |
8,02280574133612E-02
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,4143
|
| Rat Acute Toxicity |
2,5314
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,7305
|
| 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 |
0,4408
|
| 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 |
High CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,4195
|
