 Genomics of Drug Sensitivity in Cancer |
Ispinesib Mesylate
|
| Synonyms |
SB-715992
|
| Targets |
KSP
|
| Target pathway |
Mitosis
|
| PubCHEM ID |
6450816
|
| Jsmol |
|
| Download molecule |
6450816
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C30H33ClN4O2.CH4O3S/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22;1-5(2,3)4/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3;1H3,(H,2,3,4)/t27-;/m1./s1
|
| Smiles |
ClC3(=CC=2(N=C(N(CC1(=CC=CC=C1))C(C=2C=C3)=O)C(N(C(=O)C4(=CC=C(C)C=C4))CCCN)C(C)C)).S(=O)(=O)(O)C
|
| Cluster number |
109
|
| calculated LogS |
-5,598
|
| Molecular weight |
517,071
|
| calculated LogP |
4,7721
|
| H-Acceptors |
6
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
2,0061
|
| DrugScore |
0,359348907081333
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity2 |
1,5489
|
| Rat Acute Toxicity |
2,5485
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,1001
|
| 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 |
0,4897
|
| 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) |
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 |
Lysosome
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,6303
|
