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Dalbavancin

CAT: 0804-HY-17586A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-17586A-01Size:5 mg
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Description
Dalbavancin (MDL-63397) is a semisynthetic lipoglycopeptide antibiotic with potent bactericidal activity against Gram-positive bacteria. Dalbavancin inhibits Staphylococcus aureus and Bacillus anthracis with MIC90s of 0.06 μg/mL and 0.25 μg/mL, respectively[1][2].
CAS Number
171500-79-1
Product Name Alternative
MDL-63397; BI-397
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
Antibiotic; Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/dalbavancin-1.html
Purity
99.65
Solubility
10 mM in DMSO
Smiles
O[C@@H]([C@@H](O)[C@@H]1O)[C@H](O[C@@H]1CO)OC2=C(C3=CC([C@@](C4=O)([H])NC([C@@](NC([C@](NC([C@@](NC5=O)([H])C6)=O)([H])C(C=C7OC(C=C8[C@H]5NC)=C(C=C8)O)=C(C(O)=C7)Cl)=O)([H])C9=CC%10=C(O[C@H](O[C@H](C(O)=O)[C@@H](O)[C@@H]%11O)[C@@H]%11NC(CCCCCCCCC(C)C)=O)C(OC%12=CC=C6C=C%12)=C9)=O)=CC=C3O)C([C@@](NC([C@](N4)([H])[C@@H](C%13=CC=C(O%10)C(Cl)=C%13)O)=O)([H])C(NCCCN(C)C)=O)=CC(O)=C2
Molecular Formula
C88H100Cl2N10O28
Molecular Weight
1816.69
Precautions
H315, H319, H335
References & Citations
[1]Heine HS, et al. Activity of dalbavancin against Bacillus anthracis in vitro and in a mouse inhalation anthrax model. Antimicrob Agents Chemother. 2010 Mar;54 (3) :991-6.|[2]Bennett JW, et al. Dalbavancin in the treatment of complicated skin and soft-tissue infections: a review. Ther Clin Risk Manag. 2008 Feb;4 (1) :31-40.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Launched
Isoform
Glycopeptide
Citation 01
Cell Res. 2021 Jan;31 (1) :17-24.|Enferm Infec Micr Cl. 30 July 2022.|Eur J Orthop Surg Traumatol. 2023 Dec;33 (8) :3655-3659.|Sci Rep. 2022 Sep 26;12 (1) :16001.|Sci Rep. 2025 May 2;15 (1) :15346.|Antivir Res. 2020 Jun;178:104786.|Cell Res. 2021 Jan;31 (1) :17-24.|The Journal of Antibiotics . 2019 Feb;72 (2) :114-117.

Chemical Information

Dalbavancin

Dalbavancin is a semisynthetic glycopeptide used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has a role as an antimicrobial agent and an antibacterial drug. It is a glycopeptide, a monosaccharide derivative, a carbohydrate acid derivative and a semisynthetic derivative.

CAS Number171500-79-1
PubChem CID16134627
IUPAC Name(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid
Molecular FormulaC88H100Cl2N10O28
Molecular Weight1816.7
XLogP3.8
Topological Polar Surface Area573
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count30
Rotatable Bond Count22
Heavy Atom Count128
Formal Charge0
Complexity3740
SMILES
CC(C)CCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O
InChI
InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1
InChIKey
KGPGQDLTDHGEGT-SZUNQUCBSA-N
Chemical Structure
2D Structure
2D structure of Dalbavancin
CAS: 171500-79-1
CID: 16134627
Formula: C88H100Cl2N10O28
MW: 1816.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1816.7
XLogP33.8
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count30
Rotatable Bond Count22
Exact Mass1814.6085580
Monoisotopic Mass1814.6085580
Topological Polar Surface Area573 Ų
Heavy Atom Count128
Formal Charge0
Complexity3740
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
BA1035-10Dalbavancin

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