Genomics of Drug Sensitivity in Cancer Refametinib
Synonyms RDEA119, BAY-86-9766, BAY 869766
Targets MEK1, MEK2
Target pathway ERK MAPK signaling
PubCHEM ID 44182295
Jsmol
Download molecule 44182295
PUBCHEM IUPAC INCHI InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1
Smiles IC3(=CC(F)=C(NC1(=C(F)C(F)=CC(=C1NS(=O)(=O)C2(CC2)(CC(O)CO))OC))C=C3)
Cluster number 3
calculated LogS -6,587
Molecular weight 572,337
calculated LogP 3,0278
H-Acceptors 7
H-Donors 4
Ro5 violations 1
Druglikeness -2,5979
DrugScore 6,84758161728631E-02
Mutagenic high
Tumorigenic none
Reproductive Effective none
Irritant high
Fish Toxicity High FHMT
Fish Toxicity2 1,293
Rat Acute Toxicity 2,4748
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,3586
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 0,4399
AMES Toxicity Non AMES toxic
CYP450 2C9 Substrate Non-substrate
CYP450 3A4 Substrate Substrate
CYP450 3A4 Inhibitor Inhibitor
CYP450 2C19 Inhibitor 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 -4,0096
Information useful only for research purposes.