Genomics of Drug Sensitivity in Cancer CI-1040
Synonyms CI 1040, PD-18435, PD-184352, 212631-79-3
Targets MEK1, MEK2
Target pathway ERK MAPK signaling
PubCHEM ID 6918454
Jsmol
Download molecule 6918454
PUBCHEM IUPAC INCHI InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)
Smiles IC3(=CC(Cl)=C(NC1(=C(F)C(F)=CC=C1C(=O)NOCC2(CC2)))C=C3)
Cluster number 100
calculated LogS -6,682
Molecular weight 478,659
calculated LogP 4,3331
H-Acceptors 4
H-Donors 2
Ro5 violations 0
Druglikeness 0,6605
DrugScore 0,186943884170261
Mutagenic high
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,1199
Rat Acute Toxicity 2,5317
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 1,3263
P-glycoprotein Substrate Non-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 0,8801
AMES Toxicity AMES toxic
CYP450 2C9 Substrate Non-substrate
CYP450 3A4 Substrate Substrate
CYP450 3A4 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Inhibitor
CYP450 2C9 Inhibitor Inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 1A2 Inhibitor 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 -3,9689
Information useful only for research purposes.