Robotnikinin - ≥98% , CAS No.1132653-79-2

CAS: 1132653-79-2 Cat. No.: R346308 Molecular Weight: 454.95 PubChem CID: 25109985

GRADE & PURITY ≥98%

Synonyms

N-(4-chlorobenzyl)-2-((2R,6S,E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl)acetamide | N-[(4-chlorophenyl)methyl]-5,12-dioxo-2R-phenyl-1-oxa-4-azacyclododec-8E-ene-6S-acetamide

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Robotnikinin is a Sonic hedgehog (Shh) signaling modulator. Robotnikinin inhibits the Shh pathway in human cell lines upstream of Smo and targets the Shh N-terminal protein.

Specifications

Synonyms

N-(4-chlorobenzyl)-2-((2R, 6S, E)-5, 12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl)acetamide | N-[(4-chlorophenyl)methyl]-5, 12-dioxo-2R-phenyl-1-oxa-4-azacyclododec-8E-ene-6S-acetamide

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC(=O)OC(CNC(=O)C(CC=C1)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
• InChIKey: DRDSZZCLAHXSAE-BQIDRLATSA-N
• INCHI: 1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/b5-2+/t20-,22-/m0/s1
• Isomeric SMILES: C\1CC(=O)O[C@@H](CNC(=O)[C@@H](C/C=C1)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3
• PubChem CID: 25109985
• Molecular Weight: 454.95

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Macrolactams

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Macrolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolactams
• Alternative Parents: Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Lactones Lactams Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Macrolactam - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Lactam - Lactone - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Carbonyl group - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
• 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(non-human)

C3H 10T1/2 (488 Activities)

Explore this target

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

Shh Sonic hedgehog protein (356 Activities)

Discover Target: Shh

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, ethanol, and DMF.
• Sensitivity: Light sensitive
• Molecular Weight: 454.900 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 454.166 Da
• Monoisotopic Mass: 454.166 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 654.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1