HPI-1 - ≥98% , CAS No.599150-20-6

CAS: 599150-20-6 Cat. No.: H275236 분자식: C₂₇H₂₉NO₆ 분자량: 463.52 EC 번호: 684-721-1

등급 & 순도 ≥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

사양

동의어

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

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C,Desiccated

배송

Ice chest + Ice pads

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작업 유형

ANTAGONIST

참고

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.

순수함

≥98%

이름과 식별자

Pubchem Sid

504762251

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762251

정식 스마일

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

이성체 SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=CC=C3OC)C4=CC(=CC=C4)O)C(=O)OCCOC

분자량

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
    • 분류 Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO to 100 mM and in ethanol to 100 mM
• 분자량: 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 599150-20-6, the molecular formula is C27H29NO6, and the molecular weight is 463.52 g/mol. InChIKey ZXSWZQSYZYMZKS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.