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

CAS: 2166616-75-5 Cat. No.: L414268 Formula: C₂₃H₂₅FN₂O₃ Peso molecolare: 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

Panoramica

Information

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

Targets

IDO1

Specifications

Sinonimi

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-[

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

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.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Tipo di azione

INHIBITOR

Purezza

≥98%

Proprietà del prodotto

ALogP

2.962

hba_count

3

Conteggio HBD

1

Legame rotabile

4

Nomi e identificatori

Pubchem Sid

504773109

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504773109

Sorrisi canonici

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

Isomeri SMILES

C[C@H](C1=CC2=C(C=C1)N(CC2)C(=O)C3CCOCC3)NC(=O)C4=CC=C(C=C4)F

Peso molecolare

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
    • Classe 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
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

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)

Obiettivi associati (non umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 79 mg/mL (199.26 mM); Ethanol: 20 mg/mL (50.44 mM); Water: Insoluble
• DMSO (mg/mL) Solubilità massima: 79
• DMSO (mM) Solubilità massima: 199.268508008576
• Acqua (mg/mL) Solubilità massima: ＜1
• Peso molecolare: 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2166616-75-5, the molecular formula is C23H25FN2O3, and the molecular weight is 396.45 g/mol. InChIKey NUBWFWVVKLRSHS-OAHLLOKOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.