SK1-IN-1 - Moligand™,≥98% , CAS No.1218816-71-7

CAS: 1218816-71-7 Cat. No.: S647764 Formula: C₂₂H₃₀N₄O₃ Peso molecolare: 398.50 PubChem CID: 46911228

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

SK1-IN-1 is a potent sphingosine kinase 1 ( SPHK1 ) inhibitor with an IC 50 of 58 nM.

In Vivo

SK1-IN-1 demonstrates significant improvement in the intrinsic clearance, particularly against human liver microsomes. SK1-IN-1 is selected for rat PK studies and demonstrates modest in oral bioavailability with acceptable half-lives in blood circulation . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:IC50: 58 nM (SPHK1)

SK1-IN-1 is a potent sphingosine kinase 1 (SPHK1) inhibitor with an IC50 of 58 nM.

Specifications

Specifiche e purezza

Moligand™,≥98%

Meccanismi biochimici e fisiologici

SK1-IN-1 is a potent sphingosine kinase 1 ( SPHK1 ) inhibitor with an IC 50 of 58 nM.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

CC(C1=CC=C(C=C1)C2=NOC(=N2)CCC3CCCC3)NC(=O)C4C(CCN4)O

IUPAC Name

(2S,3S)-N-[(1S)-1-[4-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-3-hydroxypyrrolidine-2-carboxamide

InChIKey

GDJANRNMFHNVOW-DCPHZVHLSA-N

INCHI

1S/C22H30N4O3/c1-14(24-22(28)20-18(27)12-13-23-20)16-7-9-17(10-8-16)21-25-19(29-26-21)11-6-15-4-2-3-5-15/h7-10,14-15,18,20,23,27H,2-6,11-13H2,1H3,(H,24,28)/t14-,18-,20-/m0/s1

Isomeri SMILES

C[C@@H](C1=CC=C(C=C1)C2=NOC(=N2)CCC3CCCC3)NC(=O)[C@@H]4[C@H](CCN4)O

PubChem CID

46911228

Peso molecolare

398.50

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Alpha amino acid amides Phenyloxadiazoles Pyrrolidinecarboxamides Benzene and substituted derivatives Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Oxacyclic compounds Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - Phenyl-1,2,4-oxadiazole - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Monocyclic benzene moiety - Benzenoid - 1,2,4-oxadiazole - Azole - Heteroaromatic compound - Oxadiazole - Pyrrolidine - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Oxacycle - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Alcohol - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Obiettivi associati (umani)

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

SPHK1 Tchem Sphingosine kinase 1 (1990 Activities)

Discover Target: SPHK1

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Obiettivi associati (non umani)

Rattus norvegicus (775804 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO : ≥ 100 mg/mL (250.94 mM)
• Peso molecolare: 398.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 398.232 Da
• Monoisotopic Mass: 398.232 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 534.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1