 Genomics of Drug Sensitivity in Cancer |
CGP-082996
|
| Synonyms |
CINK4, KIN001-021
|
| Targets |
CDK4
|
| Target pathway |
Cell cycle
|
| PubCHEM ID |
24825971
|
| Jsmol |
|
| Download molecule |
24825971
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C27H32N6O/c1-2-28-25-17-26(29-21-8-11-23(34)12-9-21)32-27(31-25)30-22-10-13-24-20(16-22)14-15-33(24)18-19-6-4-3-5-7-19/h3-7,10,13-17,21,23,34H,2,8-9,11-12,18H2,1H3,(H3,28,29,30,31,32)
|
| Smiles |
OC5(CCC(NC1(=NC(=NC(=C1)NCC)NC4(=CC3(=C(N(CC2(=CC=CC=C2))C=C3)C=C4))))CC5)
|
| Cluster number |
48
|
| calculated LogS |
-6,084
|
| Molecular weight |
456,592
|
| calculated LogP |
4,6327
|
| H-Acceptors |
7
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
2,3047
|
| DrugScore |
0,386999955359863
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity2 |
1,7616
|
| Rat Acute Toxicity |
2,4834
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,6024
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor2 |
Inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,2969
|
| 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 |
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 |
Low CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
Low HBT
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Lysosome
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,213
|
