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MB076

CAT: 0804-HY-155011Size: 1 EachDry Ice: NoHazardous: No
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Description
MB076 is a novel heterocyclic triazole with improved plasma stability. MB076 inhibits seven different Class C Acinetobacter-derived cephalosporinases (ADCs) β-lactamase variants with Ki values [1].
CAS Number
2832966-95-5
UNSPSC
12352203
Target
Antibiotic; Bacterial
Type
ADC Related
Related Pathways
Anti-infection
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/mb076.html
Solubility
10 mM in DMSO
Smiles
NC1=NN=C(SCC(N[C@H](B(O)O)CN2C=C(C(O)=O)N=N2)=O)S1
Molecular Formula
C9H12BN7O5S2
Molecular Weight
373.18
References & Citations
[1]Rachel A. Powers, et al. Synthesis of a Novel Boronic Acid Transition State Inhibitor, MB076: A Heterocyclic Triazole Effectively Inhibits Acinetobacter-Derived Cephalosporinase Variants with an Expanded-Substrate Spectrum. J Med Chem. 2023 Jul 13; 66 (13) : 8510–8525.
Shipping Conditions
Room temperature
Scientific Category
ADC Related
Clinical Information
No Development Reported

Chemical Information

1-[(2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]triazole-4-carboxylic acid
CAS Number2832966-95-5
PubChem CID168451748
IUPAC Name1-[(2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]triazole-4-carboxylic acid
Molecular FormulaC9H12BN7O5S2
Molecular Weight373.2
Topological Polar Surface Area243
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count24
Formal Charge0
Complexity464
SMILES
B([C@H](CN1C=C(N=N1)C(=O)O)NC(=O)CSC2=NN=C(S2)N)(O)O
InChI
InChI=1S/C9H12BN7O5S2/c11-8-14-15-9(24-8)23-3-6(18)12-5(10(21)22)2-17-1-4(7(19)20)13-16-17/h1,5,21-22H,2-3H2,(H2,11,14)(H,12,18)(H,19,20)/t5-/m0/s1
InChIKey
JADCONPWNUDUNV-YFKPBYRVSA-N
Chemical Structure
2D Structure
2D structure of 1-[(2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-boronoethyl]triazole-4-carboxylic acid
CAS: 2832966-95-5
CID: 168451748
Formula: C9H12BN7O5S2
MW: 373.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight373.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass373.0434390
Monoisotopic Mass373.0434390
Topological Polar Surface Area243 Ų
Heavy Atom Count24
Formal Charge0
Complexity464
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-M145750-10MGMB076

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