IMB-XH1 - ≥95% , CAS No.292057-76-2

CAS: 292057-76-2 Cat. No.: I413017 Molecular Weight: 333.41

GRADE & PURITY ≥95%

Synonyms

Mcl1-IN-2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Mcl1-IN-2

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

IMB-XH1 is a myeloid cell factor 1 (Mcl-1) inhibitor and a non-competitive\xa0Delhi metallo-β-lactamase (NDM-1) inhibitor with IC50 of 0.4637 μM, 3.980 μM, 0.2287 μM and 1.158 μM against metallo-β-lactamases NDM-1, IMP-4, ImiS and L1, respectively.

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

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)NC(C2=C(C3=C(C=CC=N3)C=C2)O)C4=CC=CS4
• IUPAC Name: 7-[(pyridin-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol
• InChIKey: ICJKSTJCIAGPIS-UHFFFAOYSA-N
• INCHI: 1S/C19H15N3OS/c23-19-14(9-8-13-5-3-11-21-17(13)19)18(15-6-4-12-24-15)22-16-7-1-2-10-20-16/h1-12,18,23H,(H,20,22)
• Isomeric SMILES: C1=CC=NC(=C1)NC(C2=C(C3=C(C=CC=N3)C=C2)O)C4=CC=CS4
• Molecular Weight: 333.41
• Reaxy-Rn: 25306220
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25306220&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass 8-hydroxyquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: 8-hydroxyquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 8-hydroxyquinolines
• Alternative Parents: Aminopyridines and derivatives 1-hydroxy-4-unsubstituted benzenoids Imidolactams Thiophenes Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-hydroxyquinoline - Aminopyridine - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Pyridine - Benzenoid - Imidolactam - Thiophene - Heteroaromatic compound - Azacycle - Amine - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 8-hydroxyquinolines. These are compounds containing a quinoline moiety, which carries a hydroxy group at the 8-position. Quinoline consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

• Molecular Weight: 333.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 333.094 Da
• Monoisotopic Mass: 333.094 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 410.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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