(4S)-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluoro-7'-(3-fluoropyridin-2-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine - Moligand™ , Inhibitor of beta-secretase 1, CAS No.S608754, Inhibitor of beta-secretase 1

CAS: S608754 Cat. No.: S608754 PubChem CID: 67436561

GRADE & PURITY Moligand™

Synonyms

example 385 [US8883782] | compound 15

Storage

Room temperature

Specifications

Synonyms

example 385 [US8883782] | compound 15

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of beta-secretase 1

Names and Identifiers

• Canonical Smiles: NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c2cc(nc1F)C1=CCCOC1)c1ncccc1F
• IUPAC Name: (4S)-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluoro-7'-(3-fluoropyridin-2-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
• InChIKey: HGRWHBQLRXWSLV-DEOSSOPVSA-N
• INCHI: 1S/C24H18F2N4O3/c25-17-4-1-7-28-20(17)13-5-6-19-15(9-13)24(12-32-23(27)30-24)16-10-18(14-3-2-8-31-11-14)29-22(26)21(16)33-19/h1,3-7,9-10H,2,8,11-12H2,(H2,27,30)/t24-/m0/s1
• Isomeric SMILES: C1COCC(=C1)C2=NC(=C3C(=C2)[C@]4(COC(=N4)N)C5=C(O3)C=CC(=C5)C6=C(C=CC=N6)F)F
• PubChem CID: 67436561

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromenopyridines
• Alternative Parents: Diarylethers Pyranopyridines 2-halopyridines Pyrans Aryl fluorides Benzenoids Oxazolines Heteroaromatic compounds Isoureas Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carboximidamides Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromenopyridine - Diaryl ether - Pyranopyridine - 2-halopyridine - Aryl fluoride - Aryl halide - Pyran - Pyridine - Benzenoid - Heteroaromatic compound - Oxazoline - Isourea - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Oxacycle - Ether - Dialkyl ether - Carboximidamide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromenopyridines. These are aromatic heterocyclic compounds structurally characterized by a pyridine ring fused to a chromene moiety.
• 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)

BACE1 Tchem Beta-secretase 1 (3 Activities)

Discover Target: BACE1

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

BACE1 Tchem Beta-secretase 1 (15641 Activities)

Discover Target: BACE1

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

Associated Targets(non-human)

Canis familiaris (36305 Activities)

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

Rattus norvegicus (775804 Activities)

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

Rhesus monkey (3147 Activities)

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

LLC-PK1 (2135 Activities)

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

Cynomolgus monkey (4946 Activities)

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

Mechanisms of Action