(7S)-2-(cycloheptylamino)-11-(4-methyl-1,4-diazepane-1-carbonyl)-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-6-one - Moligand™ , Agonist of MRGPRX2, CAS No.S609075, Agonist of MRGPRX2

CAS: S609075 Cat. No.: S609075 PubChem CID: 135407952

GRADE & PURITY Moligand™

Synonyms

compound 2

Storage

Room temperature

Specifications

Synonyms

compound 2

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of MRGPRX2

Names and Identifiers

• Canonical Smiles: CN1CCCN(CC1)C(=O)c1ccc2c(c1)nc1n2[C@@H](C(C)C)C(=O)Nc2c1cc(cc2)NC1CCCCCC1
• InChIKey: MZUNJRMUTJBHGB-LJAQVGFWSA-N
• INCHI: 1S/C32H42N6O2/c1-21(2)29-31(39)35-26-13-12-24(33-23-9-6-4-5-7-10-23)20-25(26)30-34-27-19-22(11-14-28(27)38(29)30)32(40)37-16-8-15-36(3)17-18-37/h11-14,19-21,23,29,33H,4-10,15-18H2,1-3H3,(H,35,39)/t29-/m0/s1
• Isomeric SMILES: CC(C)[C@H]1C(=O)NC2=C(C=C(C=C2)NC3CCCCCC3)C4=NC5=C(N14)C=CC(=C5)C(=O)N6CCCN(CC6)C
• PubChem CID: 135407952

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: 1,4-benzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-benzodiazepines
• Alternative Parents: Benzimidazoles 1,4-diazepanes Secondary alkylarylamines N-substituted imidazoles Benzenoids Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids and derivatives Lactams Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic anions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,4-benzodiazepine - Benzimidazole - 1,4-diazepane - Diazepane - Secondary aliphatic/aromatic amine - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Azole - Imidazole - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Secondary amine - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic anion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
• 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)

MRGPRX2 Tchem Mas-related G-protein coupled receptor member X2 (1 Activities)

Discover Target: MRGPRX2

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

MRGPRX2 Tchem Mas-related G-protein coupled receptor member X2 (67 Activities)

Discover Target: MRGPRX2

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

Mechanisms of Action