(1α,1'S,4β)-Lanabecestat - ≥96% , CAS No.1384082-96-5

CAS: 1384082-96-5 Cat. No.: L646664 Molecular Weight: 412.53

GRADE & PURITY ≥96%

Synonyms

1384082-96-5 | A)-Lanabecestat | (1r,1'S,4S)-4-Methoxy-5''-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine | DTXSID401032008 | SCHEMBL9947974 | HY-100740C | (1alpha,1'S,4beta)-Lanabecestat | SCHEMB

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

(1α,1'S,4β)-Lanabecestat ((1α,1'S,4β)-AZD3293) a less active enantiomer of Lanabecestat. Lanabecestat is a potent, orally active and blood-brain barrier penetrating BACE1 inhibitor with a K i of 0.4 nM.

Form:Solid

Specifications

Synonyms

1384082-96-5 | A)-Lanabecestat | (1r, 1'S, 4S)-4-Methoxy-5''-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'H-dispiro[cyclohexane-1, 2'-indene-1', 2''-imidazol]-4''-amine | DTXSID401032008 | SCHEMBL9947974 | HY-100740C | (1alpha, 1'S, 4beta)-Lanabecestat | SCHEMB

Specifications & Purity

≥96%

Biochemical and Physiological Mechanisms

(1α, 1'S, 4β)-Lanabecestat ((1α, 1'S, 4β)-AZD3293) a less active enantiomer of Lanabecestat. Lanabecestat is a potent, orally active and blood-brain barrier penetrating BACE1 inhibitor with a K i of 0.4 nM.

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.

Action Type

INHIBITOR

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC#CC1=CC(=CN=C1)C2=CC3=C(CC4(C35N=C(C(=N5)N)C)CCC(CC4)OC)C=C2
• InChIKey: WKDNQONLGXOZRG-TXDAUAKNSA-N
• INCHI: 1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m1/s1
• Isomeric SMILES: CC#CC1=CC(=CN=C1)C2=CC3=C(CC4([C@@]35N=C(C(=N5)N)C)CCC(CC4)OC)C=C2
• Alternate CAS: 1383982-64-6
• Molecular Weight: 412.53
• Reaxy-Rn: 29788162
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29788162&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Pyridines and derivatives Imidolactams Heteroaromatic compounds Ketimines Propargyl-type 1,3-dipolar organic compounds Dialkyl ethers Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indane - Pyridine - Imidolactam - Heteroaromatic compound - Ketimine - Amidine - Carboxylic acid amidine - Dialkyl ether - Ether - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organopnictogen compound - Imine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 250 mg/mL (606.02 mM; Need ultrasonic)
• Molecular Weight: 412.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 412.226 Da
• Monoisotopic Mass: 412.226 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 827.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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