Laniquidar - Moligand™, ≥98% , CAS No.197509-46-9

CAS: 197509-46-9 Cat. No.: L611440 Formula: C₃₇H₃₆N₄O₃ Molecular Weight: 584.71

GRADE & PURITY Moligand™, ≥98%

Synonyms

Laniquidar [INN] | methyl 11-(1-(4-(quinolin-2-ylmethoxy)phenethyl)piperidin-4-ylidene)-6,11-dihydro-5H-benzo[d]imidazo[1,2-a]azepine-3-carboxylate | Q6487103 | methyl 11-[1-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]piperidin-4-ylidene]-5,6-dihydroimidazo[

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Laniquidar is a non-competitive P-gp inhibitor with an IC50 of 0.51 μM. Laniquidar binds to the P-gp transporter with high affinity and exhibits low activity as a substrate.

Specifications

Synonyms

Laniquidar [INN] | methyl 11-(1-(4-(quinolin-2-ylmethoxy)phenethyl)piperidin-4-ylidene)-6,11-dihydro-5H-benzo[d]imidazo[1,2-a]azepine-3-carboxylate | Q6487103 | methyl 11-[1-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]piperidin-4-ylidene]-5,6-dihydroimidazo[

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CN=C2N1CCC3=CC=CC=C3C2=C4CCN(CC4)CCC5=CC=C(C=C5)OCC6=NC7=CC=CC=C7C=C6
• IUPAC Name: methyl 11-[1-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate
• InChIKey: TULGGJGJQXESOO-UHFFFAOYSA-N
• INCHI: 1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3
• Isomeric SMILES: COC(=O)C1=CN=C2N1CCC3=CC=CC=C3C2=C4CCN(CC4)CCC5=CC=C(C=C5)OCC6=NC7=CC=CC=C7C=C6
• Alternate CAS: 197509-46-9
• MeSH Entry Terms: 11C-laniquidar;laniquidar;R 101933;R-101933;R101933
• Molecular Weight: 584.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Quinolines and derivatives Phenethylamines Phenol ethers Phenoxy compounds Alkyl aryl ethers Aralkylamines Azepines Carbonylimidazoles N-substituted imidazoles Pyridines and derivatives Piperidines Methyl esters Heteroaromatic compounds Amino acids and derivatives Trialkylamines Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Quinoline - Phenethylamine - Phenoxy compound - Phenol ether - Alkyl aryl ether - Azepine - Imidazole-4-carbonyl group - Aralkylamine - Benzenoid - Pyridine - Piperidine - Monocyclic benzene moiety - N-substituted imidazole - Methyl ester - Heteroaromatic compound - Azole - Imidazole - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered 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)

Homo sapiens (32628 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: 584.700 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 584.279 Da
• Monoisotopic Mass: 584.279 Da
• Topological Polar Surface Area: 69.500 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 985.000
• 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