CAY10471 - Moligand™, ≥98% , Antagonist of DP 2 receptor, CAS No.627865-18-3, Antagonist of DP 2 receptor

CAS: 627865-18-3 Cat. No.: C275452 Molecular Weight: 416.5

GRADE & PURITY Moligand™, ≥98%

Synonyms

627865-18-3 (rotation +) | 9H-Carbazole-9-acetic acid, 3-(((4-fluorophenyl)sulfonyl)methylamino)-1,2,3,4-tetrahydro-, (+)- | CAY10471 racemic | HY-13706 | NCGC00344391-02 | tm30089 | TM-30089 | 4-4'-Dimethoxy-2-2'-bipyridine, 97% | HMS3649N22 | 2-[3-[(4-f

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

627865-18-3 (rotation +) | 9H-Carbazole-9-acetic acid, 3-(((4-fluorophenyl)sulfonyl)methylamino)-1, 2, 3, 4-tetrahydro-, (+)- | CAY10471 racemic | HY-13706 | NCGC00344391-02 | tm30089 | TM-30089 | 4-4'-Dimethoxy-2-2'-bipyridine, 97% | HMS3649N22 | 2-[3-[(4-f

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Highly potent, selective CRTH2/DP 2 antagonist (K i values are 0.6, 1200 and 10, 000 nM for DP 2 , DP 1 and TP respectively). BAY-u3405 analog. Shows renoprotective effects in vivo . Orally active.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of DP 2 receptor

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C1CCC2=C(C1)C3=CC=CC=C3N2CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F
• IUPAC Name: 2-[3-[(4-fluorophenyl)sulfonyl-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
• InChIKey: CANCTKXGRVNXFP-UHFFFAOYSA-N
• INCHI: 1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-15)17-4-2-3-5-19(17)24(20)13-21(25)26/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)
• Isomeric SMILES: CN(C1CCC2=C(C1)C3=CC=CC=C3N2CC(=O)O)S(=O)(=O)C4=CC=C(C=C4)F
• Molecular Weight: 416.5
• Reaxy-Rn: 9955185
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9955185&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: 3-alkylindoles Alpha amino acids and derivatives Benzenesulfonamides N-alkylindoles Benzenesulfonyl compounds Fluorobenzenes Substituted pyrroles Aryl fluorides Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organofluorides Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - Alpha-amino acid or derivatives - N-alkylindole - Benzenesulfonamide - 3-alkylindole - Indole - Benzenesulfonyl group - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Substituted pyrrole - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Pyrrole - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a 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

Associated Targets(Human)

PTGDR2 Tchem Prostaglandin D2 receptor 2 (5 Activities)

Discover Target: PTGDR2

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

Discover Target: TBXA2R

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

PTGDR Tclin Prostanoid DP receptor (1356 Activities)

Discover Target: PTGDR

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

PTGDR2 Tchem G protein-coupled receptor 44 (4688 Activities)

Discover Target: PTGDR2

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

U2OS (164939 Activities)

Explore this target

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol to 25 mM and in DMSO to 50 mM
• Molecular Weight: 416.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 416.121 Da
• Monoisotopic Mass: 416.121 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 704.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1