GRADE & PURITY Moligand™, ≥98%

Synonyms

N-[(1S)-4-[(Aminoiminomethyl)amino] -1-[[[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin- 4-yl)ethyl]amino]carbonyl]butyl]-1-[2-[4-(6,11-dih ydro-6-oxo-5H-dibenz[b,e]azepin-11-yl)-1-piperazin yl]-2-oxoethyl]-cyclopentaneacetamide | NCGC00092286-01 | BIIE 024

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

BIIE 0246 is a selective non-peptide antagonist which binds to the neuropeptide NPY2-R in a competitive manner. In addition, BIIE 0246 suppresses another neuropeptide, [ahx|5-24|]NPY. Moreover, studies suggest that BIIE 0246 is highly lipophilic and as a result BIIE 0246 builds up at membranes near the receptors. Furthermore, studies indicate that the antagonistic effects of BIIE 0246 on neuropeptide Y (NPY) are insurmountable, which may result from the lipophilic nature of the antagonist.

Specifications

Synonyms

N-[(1S)-4-[(Aminoiminomethyl)amino] -1-[[[2-(3, 5-dioxo-1, 2-diphenyl-1, 2, 4-triazolidin- 4-yl)ethyl]amino]carbonyl]butyl]-1-[2-[4-(6, 11-dih ydro-6-oxo-5H-dibenz[b, e]azepin-11-yl)-1-piperazin yl]-2-oxoethyl]-cyclopentaneacetamide | NCGC00092286-01 | BIIE 024

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of Y 2 receptor

Purity

≥98%

Product Properties

• Ki Data: NPY2-R: Ki= 3.16 nM (human)

Names and Identifiers

• Canonical Smiles: C1CCC(C1)(CC(=O)NC(CCCN=C(N)N)C(=O)NCCN2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)N5CCN(CC5)C6C7=CC=CC=C7C(=O)NC8=CC=CC=C68
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide
• InChIKey: RSJAXPUYVJKAAA-JPGJPTAESA-N
• INCHI: 1S/C49H57N11O6/c50-46(51)53-25-13-22-40(45(64)52-26-27-58-47(65)59(34-14-3-1-4-15-34)60(48(58)66)35-16-5-2-6-17-35)54-41(61)32-49(23-11-12-24-49)33-42(62)56-28-30-57(31-29-56)43-36-18-7-8-19-37(36)44(63)55-39-21-10-9-20-38(39)43/h1-10,14-21,40,43H,11-13,22-33H2,(H,52,64)(H,54,61)(H,55,63)(H4,50,51,53)/t40-,43?/m0/s1
• Isomeric SMILES: C1CCC(C1)(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCN2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)N5CCN(CC5)C6C7=CC=CC=C7C(=O)NC8=CC=CC=C68
• RTECS: GY2400000
• Molecular Weight: 896.06
• Reaxy-Rn: 25223838
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25223838&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines
      • Subclass Dibenzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Dibenzazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzazepines
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenyl-1,2,4-triazoles Urazoles Aralkylamines Azepines N-alkylpiperazines Benzene and substituted derivatives N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Guanidines Lactams Carboximidamides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzazepine - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Phenyltriazole - Phenyl-1,2,4-triazole - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Azepine - Urazole - Aralkylamine - N-alkylpiperazine - Piperazine - N-acyl-amine - Fatty amide - Fatty acyl - Monocyclic benzene moiety - Benzenoid - 1,4-diazinane - Azole - Tertiary carboxylic acid amide - Heteroaromatic compound - Triazole - 1,2,4-triazole - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Guanidine - Lactam - Tertiary amine - Secondary carboxylic acid amide - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Azacycle - Organic oxygen compound - Carbonyl group - Organic oxide - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
• 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)

NPY2R Tchem Neuropeptide Y receptor type 2 (2 Activities)

Discover Target: NPY2R

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

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

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

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Associated Targets(non-human)

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol (25 mM), and DMSO (75 mM).
• Refractive Index: n20D1.7 (Predicted)
• Molecular Weight: 896.000 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 16
• Exact Mass: 895.449 Da
• Monoisotopic Mass: 895.449 Da
• Topological Polar Surface Area: 219.000 Ų
• Heavy Atom Count: 66
• Formal Charge: 0
• Complexity: 1710.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1