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Chitin synthase inhibitor 3

CAT: 0013-GTR19187151-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187151-01Size:25 mg
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Description
Chitin Synthase Inhibitor 3 is a potent small molecule targeting fungal chitin biosynthesis, with an IC50 of 0.16 mM. It exhibits antifungal activity against Candida albicans (MIC = 1 μg/mL), making it a useful tool for in vitro studies of antifungal mechanisms and chitin synthase function in mycological research.
CAS Number
2416338-26-4
Field of Research
Infectious Disease & Virology, Metabolism Research; Pharmacology & Drug Discovery
Smiles
N (C (C=CC (NC1=C (OC) C=CC=C1) =O) =O) C2CC=3C (NC2=O) =CC=CC3
Molecular Formula
C20H19N3O4
Molecular Weight
365.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Chitin synthase inhibitor 3
CAS Number2416338-26-4
PubChem CID153522653
IUPAC Name(E)-N'-(2-methoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)but-2-enediamide
Molecular FormulaC20H19N3O4
Molecular Weight365.4
XLogP1.6
Topological Polar Surface Area96.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity592
SMILES
COC1=CC=CC=C1NC(=O)/C=C/C(=O)NC2CC3=CC=CC=C3NC2=O
InChI
InChI=1S/C20H19N3O4/c1-27-17-9-5-4-8-15(17)21-18(24)10-11-19(25)22-16-12-13-6-2-3-7-14(13)23-20(16)26/h2-11,16H,12H2,1H3,(H,21,24)(H,22,25)(H,23,26)/b11-10+
InChIKey
UCYYWQPXFPHWOA-ZHACJKMWSA-N
Chemical Structure
2D Structure
2D structure of Chitin synthase inhibitor 3
CAS: 2416338-26-4
CID: 153522653
Formula: C20H19N3O4
MW: 365.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight365.4
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass365.13755610
Monoisotopic Mass365.13755610
Topological Polar Surface Area96.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity592
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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