 Genomics of Drug Sensitivity in Cancer |
Doramapimod
|
| Synonyms |
BIRB-796, BIRB 796
|
| Targets |
p38, JNK2
|
| Target pathway |
JNK and p38 signaling
|
| PubCHEM ID |
156422
|
| Jsmol |
|
| Download molecule |
156422
|
| PUBCHEM IUPAC INCHI |
InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
|
| Smiles |
O=C(NC=2(C=3(C(C(OCCN1(CCOCC1))=CC=2)=CC=CC=3)))NC=4(N(N=C(C=4)C(C)(C)C)C5(=CC=C(C)C=C5))
|
| Cluster number |
137
|
| calculated LogS |
-6,546
|
| Molecular weight |
527,667
|
| calculated LogP |
5,0942
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
1,6094
|
| DrugScore |
0,101515104355578
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,1452
|
| Rat Acute Toxicity |
2,634
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
1,03
|
| 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 |
0,5038
|
| 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 |
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 |
-3,6842
|
