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Bortezomib-pinanediol

CAT: 0804-HY-125939-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-125939-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Bortezomib-pinanediol is a proteasome inhibitor and a prodrug of Bortezomib. Bortezomib-pinanediol inhibits cell growth and can be used for study of multiple myeloma[1].
CAS Number
205393-22-2
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Proteasome
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/bortezomib-pinanediol.html
Concentration
10mM
Purity
99.79
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1=NC=CN=C1)N[C@@H](CC2=CC=CC=C2)C(N[C@H](B3O[C@@]4([H])[C@@]([C@](C5)([H])C(C)(C)[C@]5([H])C4)(C)O3)CC(C)C)=O
Molecular Formula
C29H39BN4O4
Molecular Weight
518.46
Precautions
H302, H315, H319, H335
References & Citations
[1]Gu Z, et al. Hyaluronic acid shell and disulfide-crosslinked core micelles for in vivo targeted delivery of bortezomib for the treatment of multiple myeloma. Acta Biomater. 2018;80:288-295.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Bortezomib-pinanediol
CAS Number205393-22-2
PubChem CID16221476
IUPAC NameN-[(2S)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
Molecular FormulaC29H39BN4O4
Molecular Weight518.5
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity866
SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C29H39BN4O4/c1-18(2)13-25(30-37-24-16-20-15-23(28(20,3)4)29(24,5)38-30)34-26(35)21(14-19-9-7-6-8-10-19)33-27(36)22-17-31-11-12-32-22/h6-12,17-18,20-21,23-25H,13-16H2,1-5H3,(H,33,36)(H,34,35)/t20-,21-,23-,24+,25-,29-/m0/s1
InChIKey
HZCSTPSWJFWZHP-GQABWHEGSA-N
Chemical Structure
2D Structure
2D structure of Bortezomib-pinanediol
CAS: 205393-22-2
CID: 16221476
Formula: C29H39BN4O4
MW: 518.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass518.3064359
Monoisotopic Mass518.3064359
Topological Polar Surface Area102 Ų
Heavy Atom Count38
Formal Charge0
Complexity866
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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