Genomics of Drug Sensitivity in Cancer NG-25
Synonyms NG25
Targets TAK1, MAP4K2
Target pathway Other, kinases
PubCHEM ID 53340664
Jsmol
Download molecule 53340664
PUBCHEM IUPAC INCHI InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)
Smiles FC(F)(F)C1(=C(C=CC(=C1)NC(=O)C4(=CC(OC2(=C3(C(=NC=C2)NC=C3)))=C(C)C=C4))CN5(CCN(CC)CC5))
Cluster number 22
calculated LogS -6,505
Molecular weight 537,584
calculated LogP 4,8239
H-Acceptors 7
H-Donors 2
Ro5 violations 1
Druglikeness 0,6769
DrugScore 0,263419049894731
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,1022
Rat Acute Toxicity 3,0517
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,8106
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 0,6229
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 Lysosome
Human Intestinal Absorption HIA+
Aqueous solubility -4,2013
Information useful only for research purposes.