SSR240612 - Moligand™ , Antagonist of B 1 receptor, CAS No.465539-70-2, Antagonist of B 1 receptor

CAS: 465539-70-2 Cat. No.: S613720 PubChem CID: 9853583

GRADE & PURITY Moligand™

Synonyms

SSR240612 free base|465539-70-2|ssr-240612 free base|189R4J5E0F|(R)-2-((R)-3-(Benzo[d][1,3]dioxol-5-yl)-3-((6-methoxynaphthalene)-2-sulfonamido)propanamido)-3-(4-(((2R,6S)-2,6-dimethylpiperidin-1-yl)methyl)phenyl)-N-isopropyl-N-methylpropanamide|SSR 24061

Storage

Room temperature

Specifications

Sinonimi

SSR240612 free base | 465539-70-2 | ssr-240612 free base | 189R4J5E0F | (R)-2-((R)-3-(Benzo[d][1,3]dioxol-5-yl)-3-((6-methoxynaphthalene)-2-sulfonamido)propanamido)-3-(4-(((2R,6S)-2,6-dimethylpiperidin-1-yl)methyl)phenyl)-N-isopropyl-N-methylpropanamide | SSR 24061

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

ANTAGONIST

Meccanismo d'azione

Antagonist of B 1 receptor

Nomi e identificatori

• Sorrisi canonici: COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](c1ccc2c(c1)OCO2)CC(=O)N[C@@H](C(=O)N(C(C)C)C)Cc1ccc(cc1)CN1[C@H](C)CCC[C@@H]1C
• IUPAC Name: (2R)-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide
• InChIKey: QGWIQIAWOCJRPI-WSCVWKGISA-N
• INCHI: 1S/C42H52N4O7S/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47)/t28-,29+,37-,38-/m1/s1
• Isomeri SMILES: C[C@@H]1CCC[C@@H](N1CC2=CC=C(C=C2)C[C@H](C(=O)N(C)C(C)C)NC(=O)C[C@H](C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C
• PubChem CID: 9853583

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Phenylalanine and derivatives 2-naphthalene sulfonic acids and derivatives 2-naphthalene sulfonamides N-acyl-alpha amino acids and derivatives N-benzylpiperidines Alpha amino acid amides Beta amino acids and derivatives Amphetamines and derivatives Benzodioxoles Anisoles Benzylamines Phenylmethylamines Aralkylamines Alkyl aryl ethers Organosulfonamides Fatty amides Tertiary carboxylic acid amides Aminosulfonyl compounds Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Acetals Oxacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hybrid peptide - Phenylalanine or derivatives - 2-naphthalene sulfonamide - Naphthalene sulfonamide - 2-naphthalene sulfonic acid or derivatives - Naphthalene sulfonic acid or derivatives - N-acyl-alpha amino acid or derivatives - N-benzylpiperidine - Benzylpiperidine - Alpha-amino acid amide - Beta amino acid or derivatives - Naphthalene - Amphetamine or derivatives - Alpha-amino acid or derivatives - Benzodioxole - Benzylamine - Phenylmethylamine - Anisole - Aralkylamine - Alkyl aryl ether - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Benzenoid - Piperidine - Organosulfonic acid amide - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Acetal - Oxacycle - Azacycle - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
• 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

Obiettivi associati (umani)

BDKRB1 Tchem B1 bradykinin receptor (0 Activities)

Discover Target: BDKRB1

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

Obiettivi associati (non umani)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 757.000 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 14
• Exact Mass: 756.356 Da
• Monoisotopic Mass: 756.356 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

Domande frequenti

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 465539-70-2. InChIKey QGWIQIAWOCJRPI-WSCVWKGISA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.