Genomics of Drug Sensitivity in Cancer HG6-64-1
Synonyms KIN001-206
Targets BRAF
Target pathway ERK MAPK signaling
PubCHEM ID 53302361
Jsmol
Download molecule 53302361
PUBCHEM IUPAC INCHI InChI=1S/C32H34F3N5O2/c1-4-39-13-15-40(16-14-39)20-25-9-10-26(18-28(25)32(33,34)35)38-31(41)23-6-5-21(2)22(17-23)7-8-24-19-37-30-27(11-12-36-30)29(24)42-3/h5-12,17-19H,4,13-16,20H2,1-3H3,(H,36,37)(H,38,41)/b8-7+
Smiles FC(F)(F)C1(=C(C=CC(=C1)NC(=O)C2(=CC(=C(C)C=C2)C=CC4(=C(OC)C3(=C(NC=C3)N=C4))))CN5(CCN(CC)CC5))
Cluster number 22
calculated LogS -6,362
Molecular weight 577,649
calculated LogP 5,5653
H-Acceptors 7
H-Donors 2
Ro5 violations 2
Druglikeness 0,66654
DrugScore 0,218339696862175
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,017
Rat Acute Toxicity 3,0214
Acute Oral Toxicity III
Caco-2 Permeability Caco2+
Caco-2 Permeability2 0,981
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Inhibitor
P-glycoprotein Inhibitor2 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 0,6974
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 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 -4,0618
Information useful only for research purposes.