BT-11 - Moligand™, ≥97% , LanC like 2, CAS No.1912399-75-7, LanC like 2

CAS: 1912399-75-7 Cat. No.: B413444 Molecular Weight: 528.56

GRADE & PURITY Moligand™, ≥97%

Synonyms

Example 1 [US9556146B2] | BCP32788 | BDBM50558735 | BT11 | BT-11 | AKOS037515592 | HY-102013 | BT 11; BT11 | GTPL10363 | [4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazin-1-yl]-[6-(1H-benzimidazol-2-yl)pyridin-2-yl]methanone | s6419 | UNII-A4Y49H6

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

BT-11 is an orally activelanthionine synthetase C-like 2 (LANCL2)binding compound for treating inflammatory bowel disease (IBD) (Kd value of 7.7 µM).

Specifications

Synonyms

Example 1 [US9556146B2] | BCP32788 | BDBM50558735 | BT11 | BT-11 | AKOS037515592 | HY-102013 | BT 11; BT11 | GTPL10363 | [4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazin-1-yl]-[6-(1H-benzimidazol-2-yl)pyridin-2-yl]methanone | s6419 | UNII-A4Y49H6

Specifications & Purity

Moligand™, ≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Mechanism of action

LanC like 2

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504772942
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772942
• Canonical Smiles: C1CN(CCN1C(=O)C2=CC=CC(=N2)C3=NC4=CC=CC=C4N3)C(=O)C5=CC=CC(=N5)C6=NC7=CC=CC=C7N6
• IUPAC Name: [4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazin-1-yl]-[6-(1H-benzimidazol-2-yl)pyridin-2-yl]methanone
• InChIKey: MVHWZNBAQIGPOQ-UHFFFAOYSA-N
• INCHI: 1S/C30H24N8O2/c39-29(25-13-5-11-23(31-25)27-33-19-7-1-2-8-20(19)34-27)37-15-17-38(18-16-37)30(40)26-14-6-12-24(32-26)28-35-21-9-3-4-10-22(21)36-28/h1-14H,15-18H2,(H,33,34)(H,35,36)
• Isomeric SMILES: C1CN(CCN1C(=O)C2=CC=CC(=N2)C3=NC4=CC=CC=C4N3)C(=O)C5=CC=CC(=N5)C6=NC7=CC=CC=C7N6
• Molecular Weight: 528.56
• Reaxy-Rn: 29525863
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29525863&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Pyridinecarboxylic acids and derivatives 2-heteroaryl carboxamides Piperazines Benzenoids Tertiary carboxylic acid amides Imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridine carboxylic acid or derivatives - Benzimidazole - 2-heteroaryl carboxamide - Benzenoid - Pyridine - Piperazine - 1,4-diazinane - Heteroaromatic compound - Tertiary carboxylic acid amide - Imidazole - Azole - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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)

LANCL2 Tchem LanC-like protein 2 (0 Activities)

Discover Target: LANCL2

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 528.600 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 528.202 Da
• Monoisotopic Mass: 528.202 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 840.000
• 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