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LY3381916

CAT: 0931-T11901-04Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T11901-04Size:5 mg
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CAS Number
2166616-75-5
Target
Indoleamine 2,3-Dioxygenase (IDO), IDO
Related Pathways
Metabolism
Purity
0.993
Bioactivity
LY3381916 is a selective, potent and brain penetrated inhibitor of IDO1 activity, binds to apo-IDO1 lacking heme rather than mature heme-bound IDO1.
Smiles
C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2N(CCc2c1)C(=O)C1CCOCC1
Molecular Formula
C23H25FN2O3
Molecular Weight
396.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

LY-3381916

IDO-1 Inhibitor LY3381916 is an orally available inhibitor of indoleamine 2,3-dioxygenase 1 (IDO1; IDO-1), with potential immunomodulating and antineoplastic activities. Upon administration, IDO1 inhibitor LY3381916 specifically targets and binds to IDO1, a cytosolic enzyme responsible for the oxidation of the amino acid tryptophan into the immunosuppressive metabolite kynurenine. By inhibiting IDO1 and decreasing kynurenine in tumor cells, LY3381916 restores and promotes the proliferation and activation of various immune cells, including dendritic cells (DCs), natural killer (NK) cells, and T-lymphocytes, and causes a reduction in tumor-associated regulatory T-cells (Tregs). Activation of the immune system, which is suppressed in many cancers, may induce a cytotoxic T-lymphocyte (CTL) response against the IDO1-expressing tumor cells, thereby inhibiting the growth of IDO1-expressing tumor cells. IDO1, overexpressed by multiple tumor cell types, plays an important role in immunosuppression. Tryptophan depletion inhibits T-lymphocyte proliferation and activation, and subsequently suppresses the immune system.

CAS Number2166616-75-5
PubChem CID132209614
IUPAC Name4-fluoro-N-[(1R)-1-[1-(oxane-4-carbonyl)-2,3-dihydroindol-5-yl]ethyl]benzamide
Molecular FormulaC23H25FN2O3
Molecular Weight396.5
XLogP2.9
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity587
SMILES
C[C@H](C1=CC2=C(C=C1)N(CC2)C(=O)C3CCOCC3)NC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H25FN2O3/c1-15(25-22(27)16-2-5-20(24)6-3-16)18-4-7-21-19(14-18)8-11-26(21)23(28)17-9-12-29-13-10-17/h2-7,14-15,17H,8-13H2,1H3,(H,25,27)/t15-/m1/s1
InChIKey
NUBWFWVVKLRSHS-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of LY-3381916
CAS: 2166616-75-5
CID: 132209614
Formula: C23H25FN2O3
MW: 396.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.5
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass396.18492083
Monoisotopic Mass396.18492083
Topological Polar Surface Area58.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity587
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

Alternative Products

CatalogName
BUP05428-01LY3381916

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