 Genomics of Drug Sensitivity in Cancer |
CHIR-99021
|
| Synonyms |
CT 99021, CHIR99021, CHIR 99021
|
| Targets |
GSK3A, GSK3B
|
| Target pathway |
WNT signaling
|
| PubCHEM ID |
9956119
|
| Jsmol |
|
| Download molecule |
9956119
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)
|
| Smiles |
ClC4(=C(C1(=NC(=NC=C1C2(=NC=C(N2)C))NCCNC3(=NC=C(C#N)C=C3)))C=CC(=C4)Cl)
|
| Cluster number |
12
|
| calculated LogS |
-7,316
|
| Molecular weight |
465,347
|
| calculated LogP |
3,6043
|
| H-Acceptors |
8
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
-2,2161
|
| DrugScore |
0,215965667426756
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,4481
|
| Rat Acute Toxicity |
2,5745
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
1,0276
|
| 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 |
0,6871
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
High CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
Low HBT
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Nucleus
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,2728
|
