 Genomics of Drug Sensitivity in Cancer |
Navitoclax
|
| Synonyms |
ABT-263, ABT263, ABT 263
|
| Targets |
BCL2, BCL-XL, BCL-W
|
| Target pathway |
Apoptosis regulation
|
| PubCHEM ID |
24978538
|
| Jsmol |
|
| Download molecule |
24978538
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29
|
| Smiles |
ClC7(=CC=C(C1(=C(CC(C)(C)CC1)CN6(CCN(C5(=CC=C(C(=O)NS(=O)(=O)C4(=CC(S(=O)(=O)C(F)(F)F)=C(NC(CSC2(=CC=CC=C2))CCN3(CCOCC3))C=C4))C=C5))CC6)))C=C7)
|
| Cluster number |
45
|
| calculated LogS |
-8,804
|
| Molecular weight |
974,628
|
| calculated LogP |
9,0239
|
| H-Acceptors |
11
|
| H-Donors |
2
|
| Ro5 violations |
3
|
| Druglikeness |
-12,761
|
| DrugScore |
0,05216167337134
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,3236
|
| Rat Acute Toxicity |
2,5697
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,7233
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
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 |
0,5738
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
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) |
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 |
-3,8887
|
