HPI-1 - ≥98% , CAS No.599150-20-6

CAS: 599150-20-6 Cat. No.: H275236 Molecular Weight: 463.52 EC Number: 684-721-1

GRADE & PURITY ≥98%

Synonyms

2-Methoxyethyl1,4,5,6,7,8-hexahydro-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-3-quinolinecarboxylate | Hedgehog Pathway Inhibitor 1 | GLI antagonist-1

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-Methoxyethyl1, 4, 5, 6, 7, 8-hexahydro-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-3-quinolinecarboxylate | Hedgehog Pathway Inhibitor 1 | GLI antagonist-1

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent hedgehog signaling inhibitor (IC 50 values are 1.5 (Shh), 1.5 (SAG), 4 (Gli2) and 6 μM (Gli1)). Antitumor agent. Active in vivo and in vitro.

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.

Action Type

ANTAGONIST

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762251
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762251
• Canonical Smiles: CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=CC=C3OC)C4=CC(=CC=C4)O)C(=O)OCCOC
• IUPAC Name: 2-methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• InChIKey: ZXSWZQSYZYMZKS-UHFFFAOYSA-N
• INCHI: 1S/C27H29NO6/c1-16-24(27(31)34-12-11-32-2)25(17-7-6-8-19(29)13-17)26-21(28-16)14-18(15-22(26)30)20-9-4-5-10-23(20)33-3/h4-10,13,18,25,28-29H,11-12,14-15H2,1-3H3
• Isomeric SMILES: CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=CC=C3OC)C4=CC(=CC=C4)O)C(=O)OCCOC
• Molecular Weight: 463.52
• Reaxy-Rn: 20979234
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20979234&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Anisoles Methoxybenzenes Phenoxy compounds 1-hydroxy-4-unsubstituted benzenoids Dihydropyridines Cyclohexenones 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Enoate esters Vinylogous amides Amino acids and derivatives Monocarboxylic acids and derivatives Enamines Dialkylamines Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Phenol ether - Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Dihydropyridine - Cyclohexenone - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Ketone - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Dialkyl ether - Secondary aliphatic amine - Azacycle - Enamine - Ether - Secondary amine - Monocarboxylic acid or derivatives - Amine - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 100 mM and in ethanol to 100 mM
• Molecular Weight: 463.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 463.199 Da
• Monoisotopic Mass: 463.199 Da
• Topological Polar Surface Area: 94.100 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 833.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1