Genomics of Drug Sensitivity in Cancer NSC-207895
Synonyms XI-006, NSC207895
Targets MDM4
Target pathway p53 pathway
PubCHEM ID 42640
Jsmol
Download molecule 42640
PUBCHEM IUPAC INCHI InChI=1S/C11H13N5O4/c1-13-4-6-14(7-5-13)9-3-2-8(15(17)18)10-11(9)16(19)20-12-10/h2-3H,4-7H2,1H3
Smiles O=[N+]([O-])C=3(C1(=NO[N+](=C1C(N2(CCN(C)CC2))=CC=3)[O-]))
Cluster number 145
calculated LogS -2,647
Molecular weight 279,255
calculated LogP -0,4824
H-Acceptors 9
H-Donors 0
Ro5 violations 0
Druglikeness 3,2946
DrugScore 0,906573938694699
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,1729
Rat Acute Toxicity 2,5343
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 0,9086
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Inhibitor2 Non-inhibitor
Human Ether-a-go-go-Related Gene Inhibition Strong inhibitor
Human Ether-a-go-go-Related Gene Inhibition2 Non-inhibitor
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity2 0,8202
AMES Toxicity AMES toxic
CYP450 2C9 Substrate Non-substrate
CYP450 3A4 Substrate Substrate
CYP450 3A4 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-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 Plasma membrane
Human Intestinal Absorption HIA+
Aqueous solubility -3,1174
Information useful only for research purposes.