SB-436811 - Moligand™ , Antagonist of UT receptor, CAS No.346729-66-6, Antagonist of UT receptor

CAS: 346729-66-6 Cat. No.: S613461 PubChem CID: 9846574

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of UT receptor

Names and Identifiers

• Canonical Smiles: CN(CCCOc1ccc(cc1)CN1CC[C@@H](C1)NC(=O)c1ccc(c(c1)Cl)Cl)C
• IUPAC Name: 3,4-dichloro-N-[(3S)-1-[[4-(3-dimethylaminopropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide
• InChIKey: AMSSIFVGNFEEFU-IBGZPJMESA-N
• INCHI: 1S/C23H29Cl2N3O2/c1-27(2)11-3-13-30-20-7-4-17(5-8-20)15-28-12-10-19(16-28)26-23(29)18-6-9-21(24)22(25)14-18/h4-9,14,19H,3,10-13,15-16H2,1-2H3,(H,26,29)/t19-/m0/s1
• Isomeric SMILES: CN(C)CCCOC1=CC=C(C=C1)CN2CC[C@@H](C2)NC(=O)C3=CC(=C(C=C3)Cl)Cl
• PubChem CID: 9846574

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Phenylmethylamines Phenoxy compounds Phenol ethers Benzoyl derivatives Benzylamines Dichlorobenzenes Alkyl aryl ethers Aralkylamines Aryl chlorides N-alkylpyrrolidines Trialkylamines Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzamide - Phenol ether - Phenylmethylamine - 1,2-dichlorobenzene - Phenoxy compound - Benzylamine - Benzoyl - Halobenzene - Alkyl aryl ether - Aralkylamine - Chlorobenzene - N-alkylpyrrolidine - Aryl chloride - Aryl halide - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene 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

Associated Targets(Human)

UTS2R Tchem Urotensin-2 receptor (1 Activities)

Discover Target: UTS2R

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 450.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 449.164 Da
• Monoisotopic Mass: 449.164 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 529.000
• 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