MK-7725 - Moligand™ , Agonist of BB 3 receptor, CAS No.1034152-95-8, Agonist of BB 3 receptor

CAS: 1034152-95-8 Cat. No.: M611922 PubChem CID: 46200989

GRADE & PURITY Moligand™

Synonyms

1034152-93-6 | BDBM50381914 | 44SP3I6R9G | SCHEMBL1085809 | 1034152-95-8 | Q27086885 | 2-[3-[6-[4-(trifluoromethoxy)phenyl]sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazol-5-yl]propan-2-ol | DTXSID60145825 | 1

Storage

Room temperature

Specifications

Synonyms

1034152-93-6 | BDBM50381914 | 44SP3I6R9G | SCHEMBL1085809 | 1034152-95-8 | Q27086885 | 2-[3-[6-[4-(trifluoromethoxy)phenyl]sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazol-5-yl]propan-2-ol | DTXSID60145825 | 1

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of BB 3 receptor

Names and Identifiers

Canonical Smiles

FC(Oc1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2c1c(ccc2)c1noc(n1)C(O)(C)C)C(F)(F)F)(F)F

IUPAC Name

2-[3-[6-[4-(trifluoromethoxy)phenyl]sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazol-5-yl]propan-2-ol

InChIKey

WQQNCCUPGPFWOI-UHFFFAOYSA-N

INCHI

1S/C25H19F6N5O5S/c1-23(2,37)22-34-21(35-41-22)16-4-3-5-17-19(16)36(12-13-6-11-18(24(26,27)28)33-20(13)32-17)42(38,39)15-9-7-14(8-10-15)40-25(29,30)31/h3-11,37H,12H2,1-2H3,(H,32,33)

Isomeric SMILES

CC(C)(C1=NC(=NO1)C2=C3C(=CC=C2)NC4=C(CN3S(=O)(=O)C5=CC=C(C=C5)OC(F)(F)F)C=CC(=N4)C(F)(F)F)O

PubChem CID

46200989

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodiazepines
• Alternative Parents: Pyridodiazepines Benzenesulfonamides Benzenesulfonyl compounds Phenol ethers Phenoxy compounds 1,4-diazepines Imidolactams Organosulfonamides Pyridines and derivatives 1,2,4-oxadiazoles Heteroaromatic compounds Sulfonyls Tertiary alcohols Trihalomethanes Azacyclic compounds Oxacyclic compounds Secondary amines Organofluorides Organic oxides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido-para-diazepine - Benzodiazepine - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Para-diazepine - Pyridine - Organosulfonic acid amide - Monocyclic benzene moiety - Benzenoid - Imidolactam - 1,2,4-oxadiazole - Oxadiazole - Heteroaromatic compound - Tertiary alcohol - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azole - Trihalomethane - Oxacycle - Azacycle - Secondary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Amine - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Aromatic alcohol - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
• 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)

BRS3 Tchem Bombesin receptor subtype-3 (6 Activities)

Discover Target: BRS3

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

BRS3 Tchem Bombesin receptor subtype-3 (700 Activities)

Discover Target: BRS3

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

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

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

Associated Targets(non-human)

Canis familiaris (36305 Activities)

Explore this target

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

Mus musculus (284745 Activities)

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

Rattus norvegicus (775804 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 615.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 5
• Exact Mass: 615.101 Da
• Monoisotopic Mass: 615.101 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Frequently Asked Questions

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 1034152-95-8. InChIKey WQQNCCUPGPFWOI-UHFFFAOYSA-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.