CXCR4 antagonist 22 - Moligand™ , Antagonist of CXCR4, CAS No.C609672, Antagonist of CXCR4

CAS: C609672 Cat. No.: C609672 PubChem CID: 137321154

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of CXCR4

Names and Identifiers

• Canonical Smiles: Clc1ccccc1CN1CCC(CC1)CNCc1cccc(c1)c1ccccc1
• IUPAC Name: 1-([1,1′-biphenyl]-3-yl)-N-((1-(2-chlorobenzyl)piperidin-4-yl)methyl)methanamine
• InChIKey: XBEBHNXBLIDZDS-UHFFFAOYSA-N
• INCHI: 1S/C26H29ClN2/c27-26-12-5-4-10-25(26)20-29-15-13-21(14-16-29)18-28-19-22-7-6-11-24(17-22)23-8-2-1-3-9-23/h1-12,17,21,28H,13-16,18-20H2
• Isomeric SMILES: C1CN(CCC1CNCC2=CC(=CC=C2)C3=CC=CC=C3)CC4=CC=CC=C4Cl
• PubChem CID: 137321154

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Phenylmethylamines Benzylamines Chlorobenzenes Aralkylamines Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Phenylmethylamine - Benzylamine - Aralkylamine - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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)

CXCR4 Tclin C-X-C chemokine receptor type 4 (1 Activities)

Discover Target: CXCR4

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