 Genomics of Drug Sensitivity in Cancer |
NSC-87877
|
| Synonyms |
NSC 87877
|
| Targets |
SHP-1 (PTPN6), SHP-2 (PTPN11)
|
| Target pathway |
Other
|
| PubCHEM ID |
5459322
|
| Jsmol |
|
| Download molecule |
5459322
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,21H,(H,24,25,26)(H,27,28,29)/b22-16+
|
| Smiles |
S(=O)(=O)(O)C=2(C1(=C(N=CC=C1)C(=O)C(C=2)=NNC4(=CC=3(C(=CC(S(=O)(=O)O)=CC=3)C=C4))))
|
| Cluster number |
113
|
| calculated LogS |
-1,298
|
| Molecular weight |
459,458
|
| calculated LogP |
0,7371
|
| H-Acceptors |
10
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
0,87947
|
| DrugScore |
0,195222121283743
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,4619
|
| Rat Acute Toxicity |
2,098
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,2572
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor2 |
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 |
0,2951
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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 |
Plasma membrane
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,4307
|
