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

CAS: 2166616-75-5 Cat. No.: L414268 Molecular Weight: 396.45

GRADE & PURITY ≥98%

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-[

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

LY-3381916 LY-3381916 is a potent, selective and brain penetrated IDO1 inhibitor.

Targets

IDO1

Specifications

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

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Product Properties

• ALogP: 2.962
• hba_count: 3
• HBD Count: 1
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 504773109
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773109
• Canonical Smiles: CC(C1=CC2=C(C=C1)N(CC2)C(=O)C3CCOCC3)NC(=O)C4=CC=C(C=C4)F
• IUPAC Name: 4-fluoro-N-[(1R)-1-[1-(oxane-4-carbonyl)-2,3-dihydroindol-5-yl]ethyl]benzamide
• InChIKey: NUBWFWVVKLRSHS-OAHLLOKOSA-N
• 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
• 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=

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

Data sources

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

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

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 Ų
• 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