CPP-115 - Moligand™ , Inhibitor of 4-aminobutyrate aminotransferase, CAS No.640897-20-7, Inhibitor of 4-aminobutyrate aminotransferase

CAS: 640897-20-7 Cat. No.: C609587 PubChem CID: 9794014

GRADE & PURITY Moligand™

Synonyms

Q27076910 | NSC793876 | NSC-793876 | 5TD9324Z2U | AKOS040748176 | CPP-115 free base | compound 12 [PMID 25616005] | (1S,3S)-3-Amino-4-(difluoromethylene)cyclopentanecarboxylic acid | (+)-(1S,4S)-4-Amino-3-(difluoromethylene)-1-cyclopentanecarboxylic acid

Storage

Room temperature

Specifications

Synonyms

Q27076910 | NSC793876 | NSC-793876 | 5TD9324Z2U | AKOS040748176 | CPP-115 free base | compound 12 [PMID 25616005] | (1S, 3S)-3-Amino-4-(difluoromethylene)cyclopentanecarboxylic acid | (+)-(1S, 4S)-4-Amino-3-(difluoromethylene)-1-cyclopentanecarboxylic acid

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of 4-aminobutyrate aminotransferase

Names and Identifiers

• Canonical Smiles: OC(=O)[C@H]1CC(=C(F)F)[C@H](C1)N
• IUPAC Name: (1S,3S)-3-amino-4-(difluoromethylidene)cyclopentane-1-carboxylic acid
• InChIKey: CBSRETZPFOBWNG-UCORVYFPSA-N
• INCHI: 1S/C7H9F2NO2/c8-6(9)4-1-3(7(11)12)2-5(4)10/h3,5H,1-2,10H2,(H,11,12)/t3-,5-/m0/s1
• Isomeric SMILES: C1[C@H](CC(=C(F)F)[C@H]1N)C(=O)O
• PubChem CID: 9794014

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 Gamma amino acids 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
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Ketene acetals Amino acids Vinyl fluorides Monocarboxylic acids and derivatives Fluoroalkenes Carboxylic acids Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Gamma amino acid or derivatives - Ketene acetal or derivatives - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Vinyl fluoride - Vinyl halide - Haloalkene - Fluoroalkene - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Primary aliphatic amine - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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)

ABAT Tclin 4-aminobutyrate aminotransferase, mitochondrial (1 Activities)

Discover Target: ABAT

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

ABAT Tclin Gamma-amino-N-butyrate transaminase (140 Activities)

Discover Target: ABAT

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 177.150 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 177.06 Da
• Monoisotopic Mass: 177.06 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 236.000
• 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