SLC4101431 - Moligand™ , Inhibitor of sphingosine kinase 1;Inhibitor of sphingosine kinase 2, CAS No.S613620, Inhibitor of sphingosine kinase 1;Inhibitor of sphingosine kinase 2

CAS: S613620 Cat. No.: S613620 PubChem CID: 137553158

GRADE & PURITY Moligand™

Synonyms

compound 20dd

Storage

Room temperature

Specifications

Synonyms

compound 20dd

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: NC(=N)N1CCC[C@H]1Cc1onc(n1)c1ccc(cc1)Nc1scc(n1)c1ccc(cc1)c1ccccc1
• IUPAC Name: (S)-(2-((3-(4-((4-([1,1′-Biphenyl]-4-yl)thiazol-2-yl)amino)phenyl)-1,2,4-oxadiazol-5-yl)methyl)pyrrolidin-1-yl) (amino)methaniminium
• InChIKey: PDCYPMBTPMGZDZ-DEOSSOPVSA-N
• INCHI: 1S/C29H27N7OS/c30-28(31)36-16-4-7-24(36)17-26-34-27(35-37-26)22-12-14-23(15-13-22)32-29-33-25(18-38-29)21-10-8-20(9-11-21)19-5-2-1-3-6-19/h1-3,5-6,8-15,18,24H,4,7,16-17H2,(H3,30,31)(H,32,33)/t24-/m0/s1
• Isomeric SMILES: C1C[C@H](N(C1)C(=N)N)CC2=NC(=NO2)C3=CC=C(C=C3)NC4=NC(=CS4)C5=CC=C(C=C5)C6=CC=CC=C6
• PubChem CID: 137553158

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Benzene and substituted derivatives Thiazoles Pyrrolidines Heteroaromatic compounds Guanidines Secondary amines Oxacyclic compounds Carboximidamides Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Pyrrolidine - Guanidine - Oxacycle - Azacycle - Carboximidamide - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Imine - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN 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)

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)