(R)-N-(3-((4-((2-(Hydroxymethyl)pyrrolidin-1-yl)methyl)benzyl)oxy)phenyl)benzamide - Moligand™ , Inhibitor of sphingosine kinase 1;Inhibitor of sphingosine kinase 2, CAS No.R609012, Inhibitor of sphingosine kinase 1;Inhibitor of sphingosine kinase 2

CAS: R609012 Cat. No.: R609012 PubChem CID: 137553159

GRADE & PURITY Moligand™

Synonyms

compound 27d

Storage

Room temperature

Specifications

Synonyms

compound 27d

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of sphingosine kinase 1;Inhibitor of sphingosine kinase 2

Names and Identifiers

• Canonical Smiles: OC[C@H]1CCCN1Cc1ccc(cc1)COc1cccc(c1)NC(=O)c1ccccc1
• IUPAC Name: (R)-N-(3-((4-((2-(Hydroxymethyl)pyrrolidin-1-yl)methyl)benzyl)oxy)phenyl)benzamide
• InChIKey: OHVIRCSJFFPEGC-XMMPIXPASA-N
• INCHI: 1S/C26H28N2O3/c29-18-24-9-5-15-28(24)17-20-11-13-21(14-12-20)19-31-25-10-4-8-23(16-25)27-26(30)22-6-2-1-3-7-22/h1-4,6-8,10-14,16,24,29H,5,9,15,17-19H2,(H,27,30)/t24-/m1/s1
• Isomeric SMILES: C1C[C@@H](N(C1)CC2=CC=C(C=C2)COC3=CC=CC(=C3)NC(=O)C4=CC=CC=C4)CO
• PubChem CID: 137553159

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzamides Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Benzoyl derivatives Aralkylamines Alkyl aryl ethers N-alkylpyrrolidines Trialkylamines Amino acids and derivatives Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Alcohols and polyols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Phenylmethylamine - Phenol ether - Benzylamine - Benzoyl - Aralkylamine - Alkyl aryl ether - N-alkylpyrrolidine - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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)

SPHK2 Tchem Sphingosine kinase 2 (1 Activities)

Discover Target: SPHK2

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

SPHK1 Tchem Sphingosine kinase 1 (1 Activities)

Discover Target: SPHK1

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

SPHK2 Tchem Sphingosine kinase 2 (1579 Activities)

Discover Target: SPHK2

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

Mechanisms of Action