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Delanzomib [CEP-18770]

CAT: 0498-bs-75562C-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-75562C-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Background
InChiKey: SJFBTAPEPRWNKH-CCKFTAQKSA-N SMILES: CC (C) C[C@@H] (B (O) O) NC ([C@H] ([C@H] (O) C) NC (C1=NC (C2=CC=CC=C2) =CC=C1) =O) =O
CAS Number
847499-27-8
Conjugation
Unconjugated
Purity
>95% (1H-NMR)
Buffer
Solid
Solubility
Soluble in DMSO (20mg/ml) or ethanol (20mg/ml) . Slightly soluble in chloroform or methanol. Poorly soluble in water (<1mg/ml) .
Smiles
CC(C)C[C@@H](B(O)O)NC([C@H]([C@H](O)C)NC(C1=NC(C2=CC=CC=C2)=CC=C1)=O)=O
Molecular Formula
C21H28BN3O5
Molecular Weight
413.3
Storage Conditions
Stable for 2 years after receipt when stored at -20°C.
Appearance
White solid.

Chemical Information

Delanzomib

Delanzomib is a C-terminal boronic acid peptide inhibitor which induces apoptosis in multiple myeloma, hematological and solid tumor cell lines. It has a role as an antineoplastic agent, a proteasome inhibitor and an apoptosis inducer. It is a C-terminal boronic acid peptide, a threonine derivative, a secondary alcohol and a phenylpyridine. It is functionally related to a L-threonine.

CAS Number847499-27-8
PubChem CID24800541
IUPAC Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
Molecular FormulaC21H28BN3O5
Molecular Weight413.3
Topological Polar Surface Area132
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity557
SMILES
B([C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)C1=CC=CC(=N1)C2=CC=CC=C2)(O)O
InChI
InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1
InChIKey
SJFBTAPEPRWNKH-CCKFTAQKSA-N
Chemical Structure
2D Structure
2D structure of Delanzomib
CAS: 847499-27-8
CID: 24800541
Formula: C21H28BN3O5
MW: 413.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass413.2122012
Monoisotopic Mass413.2122012
Topological Polar Surface Area132 Ų
Heavy Atom Count30
Formal Charge0
Complexity557
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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