LEI-401 - Moligand™ , Inhibitor of N-Acylphosphatidylethanolamine-phospholipase D, CAS No.L611478, Inhibitor of N-Acylphosphatidylethanolamine-phospholipase D

CAS: L611478 Cat. No.: L611478 PubChem CID: 145998143

GRADE & PURITY Moligand™

Synonyms

LEI401

Storage

Room temperature

Specifications

Sinónimos

LEI401

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of N-Acylphosphatidylethanolamine-phospholipase D

Nombres e identificadores

• Sonrisas canónicas: O[C@H]1CCN(C1)c1nc(nc(c1)C(=O)NCC1CC1)N1CCC[C@H](C1)c1ccccc1
• IUPAC Name: N-(cyclopropylmethyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide
• InChIKey: GFHJYPQZBBHOCC-UXHICEINSA-N
• INCHI: 1S/C24H31N5O2/c30-20-10-12-28(16-20)22-13-21(23(31)25-14-17-8-9-17)26-24(27-22)29-11-4-7-19(15-29)18-5-2-1-3-6-18/h1-3,5-6,13,17,19-20,30H,4,7-12,14-16H2,(H,25,31)/t19-,20+/m1/s1
• Isómeros SMILES: C1C[C@H](CN(C1)C2=NC(=CC(=N2)N3CC[C@@H](C3)O)C(=O)NCC4CC4)C5=CC=CC=C5
• PubChem CID: 145998143

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Pyrimidinecarboxylic acids and derivatives Dialkylarylamines Aminopyrimidines and derivatives N-acyl amines Imidolactams Benzene and substituted derivatives Pyrrolidines Heteroaromatic compounds 1,3-aminoalcohols Secondary alcohols Amino acids and derivatives Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Pyrimidine-6-carboxylic acid or derivatives - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrolidine - 1,3-aminoalcohol - Tertiary amine - Secondary alcohol - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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

Objetivos asociados (humanos)

NAPEPLD Tchem N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (1 Activities)

Discover Target: NAPEPLD

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 421.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 421.248 Da
• Monoisotopic Mass: 421.248 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 609.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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