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LOXL2-IN-1

CAT: 0804-HY-170573-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-170573-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
LOX-IN-5 (compound 22) is a selective and orally active lysyl oxidase-like 2 (LOXL2) inhibitor with an IC50 of [1].
CAS Number
2125665-47-4
UNSPSC
12352005
Target
Monoamine Oxidase
Type
Reference compound
Related Pathways
Neuronal Signaling
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Cancer
Smiles
NC/C=C(CN1C2=CC=CN=C2C(CC3=CN=C(C=C3)S(C)(=O)=O)=C1C(C)C)\F
Molecular Formula
C21H25FN4O2S
Molecular Weight
416.51
References & Citations
[1]INDOLE AND AZAINDOLE HALOALLYLAMINE DERIVATIVE INHIBITORS OF LYSYL OXIDASES AND USES THEREOF. WO/2017/136871.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Loxl2-IN-1
CAS Number2125665-47-4
PubChem CID130336006
IUPAC Name(Z)-3-fluoro-4-[3-[(6-methylsulfonyl-3-pyridinyl)methyl]-2-propan-2-ylpyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine
Molecular FormulaC21H25FN4O2S
Molecular Weight416.5
XLogP2
Topological Polar Surface Area99.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity679
SMILES
CC(C)C1=C(C2=C(N1C/C(=C/CN)/F)C=CC=N2)CC3=CN=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C21H25FN4O2S/c1-14(2)21-17(11-15-6-7-19(25-12-15)29(3,27)28)20-18(5-4-10-24-20)26(21)13-16(22)8-9-23/h4-8,10,12,14H,9,11,13,23H2,1-3H3/b16-8-
InChIKey
YBUXZIMPDKHXFH-PXNMLYILSA-N
Chemical Structure
2D Structure
2D structure of Loxl2-IN-1
CAS: 2125665-47-4
CID: 130336006
Formula: C21H25FN4O2S
MW: 416.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.5
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass416.16822539
Monoisotopic Mass416.16822539
Topological Polar Surface Area99.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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