MJN228 - Moligand™ , Antagonist of nucleobindin 1, CAS No.M611902, Antagonist of nucleobindin 1

CAS: M611902 Cat. No.: M611902 PubChem CID: 22660592

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of nucleobindin 1

Names and Identifiers

Canonical Smiles

CN1CCN(CC1)C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)[N+](=O)[O-]

IUPAC Name

(4-methylpiperazin-1-yl)-(5-nitro-3-phenyl-1H-indol-2-yl)methanone

InChIKey

BLSWPPPBUQFKHH-UHFFFAOYSA-N

INCHI

1S/C20H20N4O3/c1-22-9-11-23(12-10-22)20(25)19-18(14-5-3-2-4-6-14)16-13-15(24(26)27)7-8-17(16)21-19/h2-8,13,21H,9-12H2,1H3

Isomeric SMILES

CN1CCN(CC1)C(=O)C2=C(C3=C(N2)C=CC(=C3)[N+](=O)[O-])C4=CC=CC=C4

PubChem CID

22660592

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Phenylpyrroles Indoles Pyrrole carboxamides 2-heteroaryl carboxamides Nitroaromatic compounds N-methylpiperazines Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - 3-phenylpyrrole - Indole - 2-heteroaryl carboxamide - Nitroaromatic compound - Pyrrole-2-carboxylic acid or derivatives - Pyrrole-2-carboxamide - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - C-nitro compound - Organic nitro compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic salt - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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)

NUCB1 Tchem Nucleobindin-1 (1 Activities)

Discover Target: NUCB1

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

Chemical and Physical Properties

• Molecular Weight: 364.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 364.154 Da
• Monoisotopic Mass: 364.154 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 552.000
• 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 M611902. InChIKey BLSWPPPBUQFKHH-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.