BMS 195614 - ≥97% , CAS No.253310-42-8

CAS: 253310-42-8 Cat. No.: B346102 Molecular Weight: 448.51

GRADE & PURITY ≥97%

Synonyms

4-(5,5-Dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-carboxamido)benzoic acid | CALCIUM HYDROXIDE [JAN] | BMS614 | Ruthenium(III) chloride hydrate (40-43% Ru) (99.99+%-Ru) [free of Ru(II) and Ru(IV) by electrochemical analysis] | SCHEMBL6756065 | AK

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BMS 195614 is a selective neutral RARα inhibitor and exhibits no significant effect on NCoR binding. The compound potentially decreases agonist-induced coactivator recruitment and SMRT binding to RAR. RARs, or Retinoic Acid Receptors, are nuclear hormone receptors that form heterodimers with RXRs (Retinoid X Receptors).

Specifications

Synonyms

4-(5, 5-Dimethyl-8-(quinolin-3-yl)-5, 6-dihydronaphthalene-2-carboxamido)benzoic acid | CALCIUM HYDROXIDE [JAN] | BMS614 | Ruthenium(III) chloride hydrate (40-43% Ru) (99.99+%-Ru) [free of Ru(II) and Ru(IV) by electrochemical analysis] | SCHEMBL6756065 | AK

Specifications & Purity

≥97%

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.

Purity

≥97%

Product Properties

• Ki Data: Neutral retinoic acid receptor α: Ki= 2.5 nM

Names and Identifiers

• Pubchem Sid: 488189834
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189834
• Canonical Smiles: CC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C
• IUPAC Name: 4-[(5,5-dimethyl-8-quinolin-3-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid
• InChIKey: WGLMBRZXZDAQHP-UHFFFAOYSA-N
• INCHI: 1S/C29H24N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-13,15-17H,14H2,1-2H3,(H,31,32)(H,33,34)
• Isomeric SMILES: CC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C
• Alternate CAS: 182135-66-6
• Molecular Weight: 448.51
• Reaxy-Rn: 24414151
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24414151&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Aromatic anilides Naphthalenecarboxamides Quinolines and derivatives Benzoic acids Benzoyl derivatives Pyridines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sesquiterpenoid - Cadinane sesquiterpenoid - Aromatic anilide - 2-naphthalenecarboxamide - 2-naphthalenecarboxylic acid or derivatives - Quinoline - Naphthalene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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)

RARA Tclin Retinoic acid receptor alpha (0 Activities)

Discover Target: RARA

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

RARA Tclin Retinoic acid receptor alpha (1324 Activities)

Discover Target: RARA

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 DMSO (25 mM).
• Refractive Index: n20D1.69 (Predicted)
• Boil Point(°C): 607.26° C at 760 mmHg (Predicted)
• Melt Point(°C): 300.64° C (Predicted)
• Molecular Weight: 448.500 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 448.179 Da
• Monoisotopic Mass: 448.179 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 797.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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