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5-LOX-IN-3

CAT: 0804-HY-153279Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-153279Size:1 Each
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Description
5-LOX-IN-3 (Compound 14) is a 5-Lipoxygenase inhibitor (IC50: [1].
CAS Number
1875061-47-4
UNSPSC
12352005
Target
Lipoxygenase
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/5-lox-in-3.html
Solubility
10 mM in DMSO
Smiles
NC1=CC=C2N=C(NCC3=NC=C(OC4=CC=C(Cl)C=C4)C=C3)NC2=C1
Molecular Formula
C19H16ClN5O
Molecular Weight
365.82
References & Citations
[1]Jaeseung Kim, et al. 2-amino-benzimidazole derivatives and their use as 5-lipoxygenase and/or prostaglandin e synthase inhibitors. Patent WO2016016421A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

5-Lox-IN-3
CAS Number1875061-47-4
PubChem CID118859245
IUPAC Name2-N-[[5-(4-chlorophenoxy)-2-pyridinyl]methyl]-3H-benzimidazole-2,5-diamine
Molecular FormulaC19H16ClN5O
Molecular Weight365.8
XLogP3.7
Topological Polar Surface Area88.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity448
SMILES
C1=CC(=CC=C1OC2=CN=C(C=C2)CNC3=NC4=C(N3)C=C(C=C4)N)Cl
InChI
InChI=1S/C19H16ClN5O/c20-12-1-5-15(6-2-12)26-16-7-4-14(22-11-16)10-23-19-24-17-8-3-13(21)9-18(17)25-19/h1-9,11H,10,21H2,(H2,23,24,25)
InChIKey
OMRORKLCGVKMCH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Lox-IN-3
CAS: 1875061-47-4
CID: 118859245
Formula: C19H16ClN5O
MW: 365.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight365.8
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass365.1043378
Monoisotopic Mass365.1043378
Topological Polar Surface Area88.9 Ų
Heavy Atom Count26
Formal Charge0
Complexity448
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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