Genomics of Drug Sensitivity in Cancer |
NVP-BHG712
|
Synonyms |
BHG712
|
Targets |
EPHB4
|
Target pathway |
Other
|
PubCHEM ID |
16747388
|
Jsmol |
|
Download molecule |
16747388
|
PUBCHEM IUPAC INCHI |
InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
|
Smiles |
FC(F)(F)C5(=CC(NC(=O)C4(=CC(NC1(=NC(=NC2(=C1C=NN2C))C3(=CN=CC=C3)))=C(C)C=C4))=CC=C5)
|
Cluster number |
53
|
calculated LogS |
-7,812
|
Molecular weight |
503,487
|
calculated LogP |
4,6221
|
H-Acceptors |
8
|
H-Donors |
2
|
Ro5 violations |
1
|
Druglikeness |
-2,9875
|
DrugScore |
0,164266833847878
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
Irritant |
none
|
Fish Toxicity |
High FHMT
|
Fish Toxicity2 |
1,4124
|
Rat Acute Toxicity |
2,8351
|
Acute Oral Toxicity |
III
|
Caco-2 Permeability |
Caco2+
|
Caco-2 Permeability2 |
1,1447
|
P-glycoprotein Substrate |
Non-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 |
0,7535
|
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 |
Non-inhibitor
|
CYP450 2D6 Substrate |
Non-substrate
|
Biodegradation |
Not ready biodegradable
|
Carcinogenicity (Three-class) |
Non-carcinogens
|
Carcinogens |
Danger
|
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 |
-3,8099
|