LY3154207 - Moligand™,≥98% , CAS No.1638667-79-4

CAS: 1638667-79-4 Cat. No.: L651647 Molecular Weight: 450.40 PubChem CID: 86290953

GRADE & PURITY Moligand™, ≥98%

Synonyms

4A3702A96F | 1638667-79-4 | A-5440 | AKOS040733644 | compound 3 [PMID: 31532644] | GTPL10506 | Q410712 | UNII-4A3702A96F | XHCSBQBBGNQINS-DOTOQJQBSA-N | AT24876 | Ethanone, 2-(2,6-dichlorophenyl)-1-((1S,3R)-3,4-dihydro-3-(hydroxymethyl)-5-(3-hydroxy-3-met

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

LY3154207 is a potent, subtype selective, and orally available human dopamine D1 receptor positive allosteric modulator (PAM) with minimal allosteric agonist activity ( EC 50 =3 nM)

In Vitro

In HEK293 cells transiently expressing human, dog, rhesus monkey, and mouse D1 receptors, the EC 50 s of LY3154207 are 2.3 nM, 2.0 nM, 2.5 nM, and 62.1 nM, respectively. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:EC50: 3 nM (human dopamine D1 receptor)

Specifications

Synonyms

4A3702A96F | 1638667-79-4 | A-5440 | AKOS040733644 | compound 3 [PMID: 31532644] | GTPL10506 | Q410712 | UNII-4A3702A96F | XHCSBQBBGNQINS-DOTOQJQBSA-N | AT24876 | Ethanone, 2-(2, 6-dichlorophenyl)-1-((1S, 3R)-3, 4-dihydro-3-(hydroxymethyl)-5-(3-hydroxy-3-met

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

LY3154207 is a potent, subtype selective, and orally available human dopamine D1 receptor positive allosteric modulator (PAM) with minimal allosteric agonist activity ( EC 50 =3 nM).

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

AGONIST

Purity

≥98%

Product Properties

• ALogP: 4.4

Names and Identifiers

• Canonical Smiles: CC1C2=CC=CC(=C2CC(N1C(=O)CC3=C(C=CC=C3Cl)Cl)CO)CCC(C)(C)O
• IUPAC Name: 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• InChIKey: XHCSBQBBGNQINS-DOTOQJQBSA-N
• INCHI: 1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1
• Isomeric SMILES: C[C@H]1C2=CC=CC(=C2C[C@@H](N1C(=O)CC3=C(C=CC=C3Cl)Cl)CO)CCC(C)(C)O
• Alternate CAS: 1638667-79-4
• PubChem CID: 86290953
• MeSH Entry Terms: 2-(2,6-Dichlorophenyl)-1-((1 S,3 R)-5-(3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)ethan-1-one;LY3154207;Mevidalen
• Molecular Weight: 450.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Phenylacetamides Dichlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Tertiary alcohols Azacyclic compounds Primary alcohols Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylacetamide - Tetrahydroisoquinoline - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Tertiary alcohol - Carboxamide group - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Primary alcohol - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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)

DRD1 Tclin D(1A) dopamine receptor (4 Activities)

Discover Target: DRD1

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

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

Discover Target: ADRB1

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

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

DRD5 Tchem Dopamine D5 receptor (1597 Activities)

Discover Target: DRD5

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

HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)

Discover Target: HTR6

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 110 mg/mL (244.23 mM; Need ultrasonic)
• Sensitivity: Moisture sensitive
• Molecular Weight: 450.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 449.152 Da
• Monoisotopic Mass: 449.152 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 577.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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