Genomics of Drug Sensitivity in Cancer |
CCT-018159
|
Synonyms |
CCT018159, CCT 018159
|
Targets |
HSP90
|
Target pathway |
Protein stability and degradation
|
PubCHEM ID |
5327091
|
Jsmol |
|
Download molecule |
5327091
|
PUBCHEM IUPAC INCHI |
InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,21-23H,3,6-7H2,1-2H3/b20-14-
|
Smiles |
O=C4(C(=C1(NNC(=C1C3(=CC=2(OCCOC=2C=C3)))C))C=C(CC)C(=C4)O)
|
Cluster number |
116
|
calculated LogS |
-3,732
|
Molecular weight |
352,389
|
calculated LogP |
1,4486
|
H-Acceptors |
6
|
H-Donors |
3
|
Ro5 violations |
0
|
Druglikeness |
-3,5017
|
DrugScore |
0,251341183285865
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
high
|
Irritant |
none
|
Fish Toxicity |
High FHMT
|
Fish Toxicity2 |
0,8496
|
Rat Acute Toxicity |
2,5227
|
Acute Oral Toxicity |
III
|
Caco-2 Permeability |
Caco2-
|
Caco-2 Permeability2 |
0,8165
|
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 |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity2 |
0,5913
|
AMES Toxicity |
AMES toxic
|
CYP450 2C9 Substrate |
Non-substrate
|
CYP450 3A4 Substrate |
Substrate
|
CYP450 3A4 Inhibitor |
Non-inhibitor
|
CYP450 2C19 Inhibitor |
Inhibitor
|
CYP450 2C9 Inhibitor |
Inhibitor
|
CYP450 2D6 Inhibitor |
Non-inhibitor
|
CYP450 1A2 Inhibitor |
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 |
-3,0367
|