Squalamine lactate hydrate , Sodium/hydrogen exchanger 3 inhibitor, CAS No.72734342, Sodium/hydrogen exchanger 3 inhibitor

CAS: 72734342 Cat. No.: S671283 Molecular Weight: 736.1 PubChem CID: 72734342

Synonyms

Squalamine lactate hydrate | SQUALAMINE LACTATE [WHO-DD] | Squalamine lactate [USAN] | CHOLESTANE-7,24-DIOL, 3-((3-((4-AMINOBUTYL)AMINO)PROPYL)AMINO)-, 24-(HYDROGEN SULFATE), (3.BETA.,5.ALPHA.,7.ALPHA.,24R)-, (2S)-2-HYDROXYPROPANOATE (SALT), HYDRATE | Squ

Storage

Room temperature

Specifications

Synonyms

Squalamine lactate hydrate | SQUALAMINE LACTATE [WHO-DD] | Squalamine lactate [USAN] | CHOLESTANE-7, 24-DIOL, 3-((3-((4-AMINOBUTYL)AMINO)PROPYL)AMINO)-, 24-(HYDROGEN SULFATE), (3.BETA., 5.ALPHA., 7.ALPHA., 24R)-, (2S)-2-HYDROXYPROPANOATE (SALT), HYDRATE | Squ

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Sodium/hydrogen exchanger 3 inhibitor

Names and Identifiers

• Canonical Smiles: CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCNCCCCN)C)O)C)OS(=O)(=O)O.CC(C(=O)O)O.O
• IUPAC Name: [(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;(2S)-2-hydroxypropanoic ac
• InChIKey: ZPYIELFRIYUVQP-BHBJEIPNSA-N
• INCHI: 1S/C34H65N3O5S.C3H6O3.H2O/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35;1-2(4)3(5)6;/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41);2,4H,1H3,(H,5,6);1H2/t24-,25-,26+,
• Isomeric SMILES: C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCN)C)O)C.C[C@@H](C(=O)O)O.O
• PubChem CID: 72734342
• Molecular Weight: 736.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Level5 Hydroxy bile acids, alcohols and derivatives
          • Level6 Monohydroxy bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Monohydroxy bile acids, alcohols and derivatives
• Alternative Parents: Pregnane-type alkaloids 7-hydroxysteroids Azasteroids and derivatives Sulfated steroids Alkaloids and derivatives Sulfuric acid monoesters Alpha hydroxy acids and derivatives Alkyl sulfates Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Monohydroxy bile acid, alcohol, or derivatives - Sulfated steroid skeleton - Steroidal alkaloid - Pregnane-type alkaloid - 7-hydroxysteroid - Hydroxysteroid - Azasteroid - Alkaloid or derivatives - Sulfuric acid ester - Alkyl sulfate - Sulfate-ester - Sulfuric acid monoester - Hydroxy acid - Alpha-hydroxy acid - Organic sulfuric acid or derivatives - Cyclic alcohol - Secondary alcohol - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.
• 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