App-fubinaca , CAS No.1185282-03-4

CAS: 1185282-03-4 Cat. No.: A943575 Molecular Weight: 416.45 PubChem CID: 58124515

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C2=NN(C3=CC=CC=C32)CC4=CC=C(C=C4)F
• IUPAC Name: N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
• InChIKey: TZXBEYFALIFOAG-FQEVSTJZSA-N
• INCHI: 1S/C24H21FN4O2/c25-18-12-10-17(11-13-18)15-29-21-9-5-4-8-19(21)22(28-29)24(31)27-20(23(26)30)14-16-6-2-1-3-7-16/h1-13,20H,14-15H2,(H2,26,30)(H,27,31)/t20-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)C2=NN(C3=CC=CC=C32)CC4=CC=C(C=C4)F
• PubChem CID: 58124515
• Molecular Weight: 416.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Indazole-3-carboxamides Amphetamines and derivatives Pyrazole-5-carboxamides 2-heteroaryl carboxamides Fluorobenzenes Aryl fluorides Fatty amides Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - Indazole-3-carboxamide - Amphetamine or derivatives - Indazole - Benzopyrazole - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Fatty amide - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Pyrazole - Azole - Carboxamide group - Secondary carboxylic acid amide - Primary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Chemical and Physical Properties

• Molecular Weight: 416.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 416.165 Da
• Monoisotopic Mass: 416.165 Da
• Topological Polar Surface Area: 90.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 619.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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