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Polymyxin B nonapeptide

CAT: 0804-HY-106783-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-106783-01Size:5 mg
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Description
Polymyxin B nonapeptide is a cyclic peptide obtained from Polymyxin B by proteolytic removal of its terminal amino acyl residue. Polymyxin B nonapeptide is less toxic, lacks bactericidal activity, and retains its ability to render gram-negative bacteria susceptible to several antibiotics by permeabilizing their outer membranes[1][2][3].
CAS Number
86408-36-8
UNSPSC
12352209
Target
Antibiotic; Bacterial
Type
Peptides
Related Pathways
Anti-infection
Applications
Cancer-programmed cell death
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/Polymyxin_B_nonapeptide.html
Purity
99.83
Solubility
H2O : ≥ 100 mg/mL
Smiles
O=C(N[C@H](C(N[C@@](C(N[C@H](C(N[C@]([C@H](O)C)([H])C(NCC[C@@](NC([C@H](CCN)NC([C@@H](N)[C@H](O)C)=O)=O)([H])C(N[C@@H](CCN)C1=O)=O)=O)=O)CCN)=O)([H])CCN)=O)CC(C)C)[C@H](N1)CC2=CC=CC=C2
Molecular Formula
C43H74N14O11
Molecular Weight
963.13
References & Citations
[1]Al-Marzooq F, et al. Discerning the role of polymyxin B nonapeptide in restoring the antibacterial activity of azithromycin against antibiotic-resistant Escherichia coli. Front Microbiol. 2022 Sep 21;13:998671.|[2]Danner RL, et al. Purification, toxicity, and antiendotoxin activity of polymyxin B nonapeptide. Antimicrob Agents Chemother. 1989 Sep;33 (9) :1428-34.|[3]Ofek I, et al. Antibacterial synergism of polymyxin B nonapeptide and hydrophobic antibiotics in experimental gram-negative infections in mice. Antimicrob Agents Chemother. 1994 Feb;38 (2) :374-7.
Shipping Conditions
Blue Ice
Storage Conditions
-80°C, 2 years; -20°C, 1 year (Powder, sealed storage, away from moisture and light)
Scientific Category
Peptides
Clinical Information
Launched

Chemical Information

Polymyxin B Nonapeptide

structure in first source

CAS Number86408-36-8
PubChem CID123978
IUPAC Name(2S,3R)-2-amino-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide
Molecular FormulaC43H74N14O11
Molecular Weight963.1
XLogP-4.8
Topological Polar Surface Area432
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Heavy Atom Count68
Formal Charge0
Complexity1690
SMILES
C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)CC(C)C)CC2=CC=CC=C2)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)N)O
InChI
InChI=1S/C43H74N14O11/c1-22(2)20-31-40(65)52-26(10-15-44)35(60)51-29(13-18-47)39(64)57-34(24(4)59)43(68)49-19-14-30(53-36(61)28(12-17-46)54-42(67)33(48)23(3)58)38(63)50-27(11-16-45)37(62)56-32(41(66)55-31)21-25-8-6-5-7-9-25/h5-9,22-24,26-34,58-59H,10-21,44-48H2,1-4H3,(H,49,68)(H,50,63)(H,51,60)(H,52,65)(H,53,61)(H,54,67)(H,55,66)(H,56,62)(H,57,64)/t23-,24-,26+,27+,28+,29+,30+,31+,32-,33+,34+/m1/s1
InChIKey
PYHYGIPVYYRJHU-QWDNBKTCSA-N
Chemical Structure
2D Structure
2D structure of Polymyxin B Nonapeptide
CAS: 86408-36-8
CID: 123978
Formula: C43H74N14O11
MW: 963.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight963.1
XLogP3-4.8
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Exact Mass962.56614923
Monoisotopic Mass962.56614923
Topological Polar Surface Area432 Ų
Heavy Atom Count68
Formal Charge0
Complexity1690
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A20168-50Polymyxin B nonapeptide 50mg
A20168-10Polymyxin B nonapeptide 10mg
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