 Genomics of Drug Sensitivity in Cancer |
KIN001-270
|
| Synonyms |
CDK9 inhibitor, CDK9-IN-1
|
| Targets |
CDK9
|
| Target pathway |
Cell cycle
|
| PubCHEM ID |
66577006
|
| Jsmol |
|
| Download molecule |
66577006
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C26H21N5O4S/c1-16-10-11-18(13-22(16)30-36(2,34)35)29-24-14-23(27-15-28-24)17-6-5-7-19(12-17)31-25(32)20-8-3-4-9-21(20)26(31)33/h3-15,30H,1-2H3,(H,27,28,29)
|
| Smiles |
S(=O)(=O)(NC1(=C(C=CC(=C1)NC2(=NC=NC(=C2)C5(=CC(N3(C(=O)C=4(C=CC=CC=4(C3=O))))=CC=C5)))C))C
|
| Cluster number |
17
|
| calculated LogS |
-7,778
|
| Molecular weight |
499,55
|
| calculated LogP |
3,9502
|
| H-Acceptors |
9
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-7,2446
|
| DrugScore |
0,173023761788713
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity2 |
1,9699
|
| Rat Acute Toxicity |
2,4525
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,7939
|
| P-glycoprotein Substrate |
Non-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 |
0,4994
|
| 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 |
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 |
-3,0108
|
