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LY-3381916 - 98%, high purity , CAS No.2166616-75-5

COA

Grade & Purity:

≥98%

Cas Number: 2166616-75-5
Molecular Weight: 396.45
PubChem CID: 132209614
PubChem SID: 504773109

In stock

Item Number

L414268

Grouped product items
SKU	Size	Availability	Price
L414268-5mg	5mg	3	$97.90
L414268-10mg	10mg	3	$162.90
L414268-25mg	25mg	2	$271.90
L414268-50mg	50mg	2	$434.90
L414268-100mg	100mg	2	$680.90

IDO/TDO Inhibitors

View related series

Amino Acid/Protein Metabolism (1836) Indoleamine 2,3-Dioxygenase (IDO) (59) Metabolic Enzyme/Protease (4860)

Basic Description

Synonyms	s8919 \| EX-A4934 \| AC-36897 \| NSC817042 \| NSC-817042 \| AKOS040733638 \| MS-26689 \| BCP33269 \| IDO1-IN-5 \| SCHEMBL19689648 \| Benzamide, N-[(1R)-1-[2,3-dihydro-1-[(tetrahydro-2H-pyran-4-yl)carbonyl]-1H-indol-5-yl]ethyl]-4-fluoro- \| N-[(1R)-1-[2,3-dihydro-1-[
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	LY-3381916 (IDO1-IN-5) is a brain penetrated, potent and selective Indoleamine 2,3-dioxygenase 1 (IDO1) inhibitor. LY-3381916 exhibits anti-tumor activity.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Information LY-3381916 LY-3381916 is a potent, selective and brain penetrated IDO1 inhibitor. Targets IDO1

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Halobenzoic acids and derivatives
        Level6 4-halobenzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Halobenzoic acids and derivatives
Direct Parent	4-halobenzoic acids and derivatives
Alternative Parents	Indoles and derivatives Benzamides N-acylpyrrolidines Benzoyl derivatives Fluorobenzenes Oxanes N-acyl amines Tertiary carboxylic acid amides Vinyl fluorides Oxacyclic compounds Fluoroalkenes Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	4-halobenzoic acid or derivatives - Indole or derivatives - Benzamide - N-acylpyrrolidine - Benzoyl - Halobenzene - Fluorobenzene - Oxane - N-acyl-amine - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Oxacycle - Azacycle - Fluoroalkene - Haloalkene - Organoheterocyclic compound - Vinyl halide - Vinyl fluoride - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Product Properties

ALogP	2.962
hba_count	3
HBD Count	1
Rotatable Bond	4

Associated Targets(Human)

IDO1 Tchem Indoleamine 2,3-dioxygenase 1 (1 Activities)

Discover Target: IDO1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

Tdo2 Tryptophan 2,3-dioxygenase (8 Activities)

Discover Target: Tdo2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504773109
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504773109
IUPAC Name	4-fluoro-N-[(1R)-1-[1-(oxane-4-carbonyl)-2,3-dihydroindol-5-yl]ethyl]benzamide
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
Smiles	CC(C1=CC2=C(C=C1)N(CC2)C(=O)C3CCOCC3)NC(=O)C4=CC=C(C=C4)F
Isomeric SMILES	C[C@H](C1=CC2=C(C=C1)N(CC2)C(=O)C3CCOCC3)NC(=O)C4=CC=C(C=C4)F
Molecular Weight	396.45
Reaxy-Rn	32156795
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32156795&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot Number	Certificate Type	Date	Item
G2208209	Certificate of Analysis	Apr 03, 2025	L414268
G2208184	Certificate of Analysis	Apr 03, 2025	L414268
G2208207	Certificate of Analysis	Apr 03, 2025	L414268
G2208211	Certificate of Analysis	Apr 03, 2025	L414268
G2208185	Certificate of Analysis	Apr 03, 2025	L414268

Chemical and Physical Properties

Solubility	Solubility (25°C) In vitro DMSO: 79 mg/mL (199.26 mM); Ethanol: 20 mg/mL (50.44 mM); Water: Insoluble;
DMSO(mg / mL) Max Solubility	79
DMSO(mM) Max Solubility	199.268508008576
Water(mg / mL) Max Solubility	＜1
Molecular Weight	396.500 g/mol
XLogP3	2.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	396.185 Da
Monoisotopic Mass	396.185 Da
Topological Polar Surface Area	58.600 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	587.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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