LS-192629 - Moligand™ , Antagonist of OT receptor;Antagonist of V 1A receptor, CAS No.L611588, Antagonist of OT receptor;Antagonist of V 1A receptor

CAS: L611588 Cat. No.: L611588 PubChem CID: 9690136

GRADE & PURITY Moligand™

Synonyms

LS 192629;LS192629

Storage

Room temperature

Specifications

Synonyme

LS 192629;LS192629

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of OT receptor;Antagonist of V 1A receptor

Namen und Kennungen

• Kanonisches Lächeln: CO/N=C/1\CN([C@@H](C1)C(=O)NC[C@H](c1ccccc1)O)C(=O)c1ccc(cc1)c1ccccc1C
• IUPAC Name: (2S,4Z)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
• InChIKey: IBXGJPAYWMFXSF-UEEONYLUSA-N
• INCHI: 1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)/b30-23-/t25-,26+/m0/s1
• Isomere SMILES: CC1=CC=CC=C1C2=CC=C(C=C2)C(=O)N3C/C(=N\OC)/C[C@H]3C(=O)NC[C@H](C4=CC=CC=C4)O
• PubChem CID: 9690136

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Alpha amino acids and derivatives
            • Ebene7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Alpha amino acid amides Biphenyls and derivatives Benzamides Benzoyl derivatives N-acylpyrrolidines Pyrrolidinecarboxamides Toluenes Tertiary carboxylic acid amides Secondary carboxylic acid amides Oxime ethers Secondary alcohols Azacyclic compounds Organic oxides Aromatic alcohols Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - Biphenyl - Benzamide - Benzoic acid or derivatives - Benzoyl - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Toluene - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Pyrrolidine - Secondary carboxylic acid amide - Secondary alcohol - Oxime ether - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Organic oxide - Organonitrogen compound - Aromatic alcohol - Organooxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline 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

Zugehörige Ziele (menschlich)

AVPR1A Tclin Vasopressin V1a receptor (1 Activities)

Discover Target: AVPR1A

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

OXTR Tclin Oxytocin receptor (3 Activities)

Discover Target: OXTR

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

AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

Discover Target: AVPR2

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

OXTR Tclin Oxytocin receptor (1962 Activities)

Discover Target: OXTR

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

AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

Discover Target: AVPR1A

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

Zugehörige Ziele (nicht menschlich)

Rattus norvegicus (775804 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 471.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 471.216 Da
• Monoisotopic Mass: 471.216 Da
• Topological Polar Surface Area: 91.200 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 742.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1