ASP 9521 - ≥98%(HPLC) , CAS No.1126084-37-4

CAS: 1126084-37-4 Cat. No.: A287985 Molecular Weight: 330.42

GRADE & PURITY ≥98%(HPLC)

Synonyms

AA79G37CPR | BCP20729 | 1-{1-[(5-methoxy-1h-indol-2-yl)carbonyl] piperidin-4-yl}-2-methylpropan-2-ol | HY-19903 | [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone | AS-55988 | A11900 | Methanone, (4-(2-hydroxy-2-methylpropyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AA79G37CPR | BCP20729 | 1-{1-[(5-methoxy-1h-indol-2-yl)carbonyl] piperidin-4-yl}-2-methylpropan-2-ol | HY-19903 | [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone | AS-55988 | A11900 | Methanone, (4-(2-hydroxy-2-methylpropyl

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent 17β-hydroxysteroid dehydrogenase type 5 inhibitor (IC50= 11 - 49 nM). Suppresses androstenedione-dependent protein-specific antigen (PSA) production and cell proliferation in LNCaP cellsin vitro.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504770021
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770021
• Canonical Smiles: CC(C)(CC1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)OC)O
• IUPAC Name: [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone
• InChIKey: OXSCPDKUZWPWFR-UHFFFAOYSA-N
• INCHI: 1S/C19H26N2O3/c1-19(2,23)12-13-6-8-21(9-7-13)18(22)17-11-14-10-15(24-3)4-5-16(14)20-17/h4-5,10-11,13,20,23H,6-9,12H2,1-3H3
• Isomeric SMILES: CC(C)(CC1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)OC)O
• Molecular Weight: 330.42
• Reaxy-Rn: 20222313
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20222313&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: N-acylpiperidines Indoles Pyrrole carboxamides Anisoles 2-heteroaryl carboxamides Alkyl aryl ethers Substituted pyrroles Tertiary carboxylic acid amides Tertiary alcohols Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Indole - N-acyl-piperidine - Anisole - 2-heteroaryl carboxamide - Phenol ether - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Alkyl aryl ether - Substituted pyrrole - Piperidine - Benzenoid - Tertiary carboxylic acid amide - Tertiary alcohol - Pyrrole - Heteroaromatic compound - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Organooxygen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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)

AKR1C3 Tchem Aldo-keto reductase family 1 member C3 (2 Activities)

Discover Target: AKR1C3

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

AKR1C3 Tchem Aldo-keto-reductase family 1 member C3 (1414 Activities)

Discover Target: AKR1C3

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

CWR22R (2180 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 33.04, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 33.04, Max Conc. mM: 100
• Molecular Weight: 330.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 330.194 Da
• Monoisotopic Mass: 330.194 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 446.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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