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LAG-3 biner 1

CAT: 0931-T200001-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T200001-01Size:25 mg
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CAS Number
1830484-40-6
Target
LAG-3
Related Pathways
Immunology/Inflammation
Bioactivity
LAG-3biner 1 (compound 3) is a small molecule ligand for the immune checkpoint Lymphocyte Activation Gene 3 (LAG-3), with a dissociation constant (Kd) of 1.23 μM. It is used in research for targeting LAG-3 in cancer diagnostics.
Smiles
O=C(O)C1=CC=CC(=C1)C(=O)NC2CCN(C3=NC=C(C=C3)C(F)(F)F)CC2
Molecular Formula
C19H18F3N3O3
Molecular Weight
393.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

LAG-3 biner 1
CAS Number1830484-40-6
PubChem CID120549268
IUPAC Name3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid
Molecular FormulaC19H18F3N3O3
Molecular Weight393.4
XLogP3.2
Topological Polar Surface Area82.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity564
SMILES
C1CN(CCC1NC(=O)C2=CC(=CC=C2)C(=O)O)C3=NC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C19H18F3N3O3/c20-19(21,22)14-4-5-16(23-11-14)25-8-6-15(7-9-25)24-17(26)12-2-1-3-13(10-12)18(27)28/h1-5,10-11,15H,6-9H2,(H,24,26)(H,27,28)
InChIKey
ISAQGRHIPOXGLC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of LAG-3 biner 1
CAS: 1830484-40-6
CID: 120549268
Formula: C19H18F3N3O3
MW: 393.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.4
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass393.13002593
Monoisotopic Mass393.13002593
Topological Polar Surface Area82.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity564
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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