VU0486846 - Moligand™, ≥98% , Allosteric modulator of M 1 receptor, CAS No.1788055-11-7, Allosteric modulator of M 1 receptor

CAS: 1788055-11-7 Cat. No.: V614807 Formula: C₂₅H₂₈N₄O₃ Molecular Weight: 432.51

GRADE & PURITY Moligand™, ≥98%

Synonyms

GTPL12305 | (2R)-3,4-Dihydro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1H-pyrazol-1-yl)phenyl]methyl]-2H-1,4-benzoxazine-2-carboxamide | 1788055-11-7 | DTXSID501105206 | SCHEMBL16775185 | (R)-4-(4-(1H-Pyrazol-1-yl)benzyl)-N-((1S,2S)-2-hydroxycyclohexyl)-3,4-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

VU0486846 is a selective positive allosteric modulator (PAM) of the muscarinic acetylcholine receptor M1 subtype.

Specifications

Synonyms

GTPL12305 | (2R)-3,4-Dihydro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1H-pyrazol-1-yl)phenyl]methyl]-2H-1,4-benzoxazine-2-carboxamide | 1788055-11-7 | DTXSID501105206 | SCHEMBL16775185 | (R)-4-(4-(1H-Pyrazol-1-yl)benzyl)-N-((1S,2S)-2-hydroxycyclohexyl)-3,4-

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of M 1 receptor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCC(C(C1)NC(=O)C2CN(C3=CC=CC=C3O2)CC4=CC=C(C=C4)N5C=CC=N5)O
• IUPAC Name: (2R)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• InChIKey: LZCHTDQRMCSDSE-ODGPQVTHSA-N
• INCHI: 1S/C25H28N4O3/c30-22-8-3-1-6-20(22)27-25(31)24-17-28(21-7-2-4-9-23(21)32-24)16-18-10-12-19(13-11-18)29-15-5-14-26-29/h2,4-5,7,9-15,20,22,24,30H,1,3,6,8,16-17H2,(H,27,31)/t20-,22-,24+/m0/s1
• Isomeric SMILES: C1CC[C@@H]([C@H](C1)NC(=O)[C@H]2CN(C3=CC=CC=C3O2)CC4=CC=C(C=C4)N5C=CC=N5)O
• Alternate CAS: 1788055-11-7
• MeSH Entry Terms: VU0486846
• Molecular Weight: 432.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzoxazines Benzomorpholines Phenylmethylamines Dialkylarylamines Benzylamines Cyclohexanols Aralkylamines Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Cyclic alcohols and derivatives Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Benzoxazine - Benzomorpholine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phenylmethylamine - Benzylamine - Aralkylamine - Cyclohexanol - Alkyl aryl ether - Benzenoid - Oxazinane - Monocyclic benzene moiety - Heteroaromatic compound - Cyclic alcohol - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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)

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (0 Activities)

Discover Target: CHRM1

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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

Mechanisms of Action