selgantolimod - Moligand™ , Toll-like receptor 8 agonist, CAS No.2004677-13-6, Toll-like receptor 8 agonist

CAS: 2004677-13-6 Cat. No.: S613525 Formule: C₁₄H₂₀FN₅O Poids moléculaire: 293.34 Numéro CE: 887-642-2 PubChem CID: 122585078

GRADE & PURITY Moligand™

Synonyms

Selgantolimod | MS-24196 | SCHEMBL18109405 | (R)-2-((2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino)-2-methylhexan-1-ol | D11871 | GS9688 | 2004677-13-6 | compound (R)-7 [PMID: 32407112] | EX-A4247 | CHEMBL4594258 | GS-9688 | HY-109137 | GTPL10889 | Se

Storage

Room temperature

Specifications

Synonymes

Selgantolimod | MS-24196 | SCHEMBL18109405 | (R)-2-((2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino)-2-methylhexan-1-ol | D11871 | GS9688 | 2004677-13-6 | compound (R)-7 [PMID: 32407112] | EX-A4247 | CHEMBL4594258 | GS-9688 | HY-109137 | GTPL10889 | Se

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

AGONIST

Mécanisme d'action

Toll-like receptor 8 agonist

Propriétés du produit

ALogP

2

Noms et identifiants

Sourires canoniques

CCCCC(C)(CO)NC1=NC(=NC2=C1N=CC(=C2)F)N

IUPAC Name

(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol

InChIKey

HTCJUBZBSJQWBW-CQSZACIVSA-N

INCHI

1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1

Isomères SMILES

CCCC[C@](C)(CO)NC1=NC(=NC2=C1N=CC(=C2)F)N

PubChem CID

122585078

Termes d'entrée MeSH

(R)-2-((2-amino-7-fluoropyrido(3,2-d)pyrimidin-4-yl)amino)-2-methylhexan-1-ol;GS-9688;selgantolimod

Poids moléculaire

293.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrimidines
• Alternative Parents: Secondary alkylarylamines Aminopyrimidines and derivatives Pyridines and derivatives Imidolactams Aryl fluorides Heteroaromatic compounds Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - Secondary aliphatic/aromatic amine - Aminopyrimidine - Imidolactam - Pyrimidine - Pyridine - Aryl halide - Aryl fluoride - Heteroaromatic compound - Azacycle - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Cibles associées (humaines)

TLR8 Tchem Toll-like receptor 8 (1 Activities)

Discover Target: TLR8

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

MT4 (17854 Activities)

Explore this target

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

TLR4 Tchem Toll-like receptor 4 (970 Activities)

Discover Target: TLR4

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

TLR2 Tchem Toll-like receptor 2 (975 Activities)

Discover Target: TLR2

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

TLR8 Tchem Toll-like receptor 8 (1853 Activities)

Discover Target: TLR8

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

TLR3 Tbio Toll-like receptor 3 (331 Activities)

Discover Target: TLR3

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

NOD1 Tchem Nucleotide-binding oligomerization domain-containing protein 1 (1322 Activities)

Discover Target: NOD1

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

NOD2 Tclin Nucleotide-binding oligomerization domain-containing protein 2 (1613 Activities)

Discover Target: NOD2

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

TLR5 Tchem Toll-like receptor 5 (190 Activities)

Discover Target: TLR5

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

PLAAT4 Tchem Phospholipase A and acyltransferase 4 (58 Activities)

Discover Target: PLAAT4

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

Cibles associées (non humaines)

Hepatitis B virus (7925 Activities)

Explore this target

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

Tlr7 Toll-like receptor 7 (174 Activities)

Discover Target: Tlr7

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

Tlr9 Toll-like receptor 9 (360 Activities)

Discover Target: Tlr9

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

Clec7a C-type lectin domain family 7 member A (8 Activities)

Discover Target: Clec7a

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

Clec4e C-type lectin domain family 4 member E (100 Activities)

Discover Target: Clec4e

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 293.340 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 293.165 Da
• Monoisotopic Mass: 293.165 Da
• Topological Polar Surface Area: 97.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 334.000
• 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

Foire aux questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 2004677-13-6, the molecular formula is C14H20FN5O, and the molecular weight is 293.34 g/mol. InChIKey HTCJUBZBSJQWBW-CQSZACIVSA-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.