ABT-384 - Moligand™ , 11-beta-hydroxysteroid dehydrogenase 1 inhibitor, CAS No.868623-40-9, 11-beta-hydroxysteroid dehydrogenase 1 inhibitor

CAS: 868623-40-9 Cat. No.: A607338 Fórmula: C₂₅H₃₄F₃N₅O₂ Peso molecular: 493.6 PubChem CID: 11670435

GRADE & PURITY Moligand™

Synonyms

F82203 | MS-29168 | BDBM50195291 | ABT384 | ABT-384 | SCHEMBL231595 | R5TH77F919 | GTPL7357 | CLHMYBJIOZXCEX-MALZWFGSSA-N | Q27074122 | 4-[[2-methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide | 4-{2-methy

Storage

Room temperature

Specifications

Sinónimos

F82203 | MS-29168 | BDBM50195291 | ABT384 | ABT-384 | SCHEMBL231595 | R5TH77F919 | GTPL7357 | CLHMYBJIOZXCEX-MALZWFGSSA-N | Q27074122 | 4-[[2-methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide | 4-{2-methy

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

11-beta-hydroxysteroid dehydrogenase 1 inhibitor

Propiedades del producto

• ALogP: 2.6

Nombres e identificadores

• Sonrisas canónicas: O=C(C(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)(C)C)NC1C2CC3CC1CC(C2)(C3)C(=O)N
• IUPAC Name: 4-[[2-methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide
• InChIKey: CLHMYBJIOZXCEX-UHFFFAOYSA-N
• INCHI: 1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)
• Isómeros SMILES: CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)C(=O)N)N4CCN(CC4)C5=NC=C(C=C5)C(F)(F)F
• PubChem CID: 11670435
• Peso molecular: 493.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: Alpha amino acid amides N-arylpiperazines N-piperazineacetamides Dialkylarylamines Aminopyridines and derivatives N-alkylpiperazines Imidolactams Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Primary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - N-arylpiperazine - Pyridinylpiperazine - Alpha-amino acid or derivatives - N-piperazineacetamide - Dialkylarylamine - Aminopyridine - N-alkylpiperazine - Pyridine - Imidolactam - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Carbonyl group - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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

Objetivos asociados (humanos)

HSD11B1 Tclin Corticosteroid 11-beta-dehydrogenase isozyme 1 (1 Activities)

Discover Target: HSD11B1

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

Propiedades químicas y físicas

• Peso molecular: 493.600 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 493.266 Da
• Monoisotopic Mass: 493.266 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 825.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1