NCL-1 - Moligand™ , Inhibitor of lysine demethylase 1A, CAS No.N612191, Inhibitor of lysine demethylase 1A

CAS: N612191 Cat. No.: N612191 PubChem CID: 73755256

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of lysine demethylase 1A

Names and Identifiers

• Canonical Smiles: O=C([C@H](NC(=O)c1ccccc1)CCOc1cccc(c1)[C@@H]1C[C@H]1N)NCc1ccccc1
• IUPAC Name: (2R)-4-{3-[(1S,2R)-2-aminocyclopropyl]phenoxy}-N-benzyl-2-(phenylformamido)butanamide
• InChIKey: DTPSXFMGMQOVTG-ISJGIBHGSA-N
• INCHI: 1S/C27H29N3O3/c28-24-17-23(24)21-12-7-13-22(16-21)33-15-14-25(30-26(31)20-10-5-2-6-11-20)27(32)29-18-19-8-3-1-4-9-19/h1-13,16,23-25H,14-15,17-18,28H2,(H,29,32)(H,30,31)/t23-,24+,25+/m0/s1
• Isomeric SMILES: C1[C@H]([C@@H]1N)C2=CC(=CC=C2)OCC[C@H](C(=O)NCC3=CC=CC=C3)NC(=O)C4=CC=CC=C4
• PubChem CID: 73755256

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenoxy compounds Phenol ethers Benzoyl derivatives Aralkylamines Alkyl aryl ethers N-acyl amines Secondary carboxylic acid amides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Aralkylamine - Fatty acyl - Fatty amide - N-acyl-amine - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Primary amine - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organooxygen compound - Primary aliphatic amine - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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)

KDM1A Tchem Lysine-specific histone demethylase 1A (1 Activities)

Discover Target: KDM1A

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