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LpxC-IN-13

CAT: 0804-HY-158682Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-158682Size:1 Each
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Description
LpxC-IN-13 (Compound 13) is a LpxC inhibitor, with an IC50 18.06 nM. LpxC-IN-13 effectively inhibits Gram-negative bacterial infection[1].
CAS Number
3033881-14-7
UNSPSC
12352005
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/lpxc-in-13.html
Smiles
C[C@@H](C1=NC=CN1CC2=NOC(C3=CC=C(C=C3)C#C[C@H]4C[C@@H](C4)N5CCOCC5)=C2)O
Molecular Formula
C25H28N4O3
Molecular Weight
432.51
References & Citations
[1]Huang XG, et al. Aromatic acetylene derivative, preparation method therefor, and pharmaceutical use thereof. WO2024067813A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

LpxC-IN-13
CAS Number3033881-14-7
PubChem CID171714369
IUPAC Name(1S)-1-[1-[[5-[4-[2-(3-morpholin-4-ylcyclobutyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
Molecular FormulaC25H28N4O3
Molecular Weight432.5
XLogP2
Topological Polar Surface Area76.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity673
SMILES
C[C@@H](C1=NC=CN1CC2=NOC(=C2)C3=CC=C(C=C3)C#CC4CC(C4)N5CCOCC5)O
InChI
InChI=1S/C25H28N4O3/c1-18(30)25-26-8-9-29(25)17-22-16-24(32-27-22)21-6-4-19(5-7-21)2-3-20-14-23(15-20)28-10-12-31-13-11-28/h4-9,16,18,20,23,30H,10-15,17H2,1H3/t18-,20?,23?/m0/s1
InChIKey
MDRNQGXMBXNQJB-QRGRWYIGSA-N
Chemical Structure
2D Structure
2D structure of LpxC-IN-13
CAS: 3033881-14-7
CID: 171714369
Formula: C25H28N4O3
MW: 432.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.5
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass432.21614077
Monoisotopic Mass432.21614077
Topological Polar Surface Area76.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity673
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

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