 Genomics of Drug Sensitivity in Cancer |
Palbociclib
|
| Synonyms |
PD0332991, PD-0332991, PF-00080665-73
|
| Targets |
CDK4, CDK6
|
| Target pathway |
Cell cycle
|
| PubCHEM ID |
5330286
|
| Jsmol |
|
| Download molecule |
5330286
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
|
| Smiles |
O=C2(N(C1(=NC(=NC=C1C(=C2C(=O)C)C)NC4(=NC=C(N3(CCNCC3))C=C4)))C5(CCCC5))
|
| Cluster number |
114
|
| calculated LogS |
-4,534
|
| Molecular weight |
447,541
|
| calculated LogP |
2,003
|
| H-Acceptors |
9
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
1,0162
|
| DrugScore |
0,338724117382263
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,6017
|
| Rat Acute Toxicity |
2,3711
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
1,1668
|
| 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 |
Inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,3948
|
| AMES Toxicity |
AMES toxic
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
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) |
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 |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| Human Intestinal Absorption |
HIA+
|
| Aqueous solubility |
-3,2881
|
