Genomics of Drug Sensitivity in Cancer Bortezomib
Synonyms PS-341, LDP-341, Velcade
Targets Proteasome
Target pathway Protein stability and degradation
PubCHEM ID 387447
Download molecule 387447
PUBCHEM IUPAC INCHI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
Smiles O=C(NC(C(=O)NC(CC(C)C)B(O)O)CC1(=CC=CC=C1))C2(=NC=CN=C2)
Cluster number 130
calculated LogS 0,031
Molecular weight 384,242
calculated LogP 1,9321
H-Acceptors 8
H-Donors 4
Ro5 violations 0
Druglikeness -6,7443
DrugScore 0,439195864182908
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Fish Toxicity High FHMT
Fish Toxicity2 1,7689
Rat Acute Toxicity 2,4537
Acute Oral Toxicity III
Caco-2 Permeability Caco2-
Caco-2 Permeability2 -0,291
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Non-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 0,4585
AMES Toxicity Non AMES toxic
CYP450 2C9 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 3A4 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2D6 Substrate Substrate
Biodegradation Not ready biodegradable
Carcinogenicity (Three-class) Non-carcinogens
Carcinogens Non-required
Blood-Brain Barrier BBB-
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Honey Bee Toxicity Low HBT
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Mitochondria
Human Intestinal Absorption HIA-
Aqueous solubility -2,6609
Information useful only for research purposes.