NDT9520492 - Moligand™ , Antagonist of C5a 1 receptor, CAS No.N612199, Antagonist of C5a 1 receptor

CAS: N612199 Cat. No.: N612199 PubChem CID: 10218379

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of C5a 1 receptor

Names and Identifiers

• Canonical Smiles: C[C@H](N1CCc2c([C@@H]1c1cccc3c1cccc3)cccc2)C(=O)N(C1Cc2c(C1)cccc2)Cc1ccccc1F
• IUPAC Name: (2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-naphthalen-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
• InChIKey: OEINKGYXWSIVKM-KJICVINHSA-N
• INCHI: 1S/C38H35FN2O/c1-26(38(42)41(25-31-15-6-9-20-36(31)39)32-23-29-13-2-3-14-30(29)24-32)40-22-21-28-12-5-8-18-34(28)37(40)35-19-10-16-27-11-4-7-17-33(27)35/h2-20,26,32,37H,21-25H2,1H3/t26-,37+/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)N(CC1=CC=CC=C1F)C2CC3=CC=CC=C3C2)N4CCC5=CC=CC=C5[C@@H]4C6=CC=CC7=CC=CC=C76
• PubChem CID: 10218379

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Naphthylisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Naphthylisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthylisoquinolines
• Alternative Parents: Alanine and derivatives Tetrahydroisoquinolines Naphthalenes Indanes Fluorobenzenes Aralkylamines Aryl fluorides Tertiary carboxylic acid amides Trialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthylisoquinoline - Alanine or derivatives - Alpha-amino acid or derivatives - Naphthalene - Tetrahydroisoquinoline - Indane - Halobenzene - Aralkylamine - Fluorobenzene - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond.
• 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)

C5AR1 Tclin C5a anaphylatoxin chemotactic receptor 1 (2 Activities)

Discover Target: C5AR1

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

Mechanisms of Action