BML-280 - ≥98% , CAS No.1158347-73-9

CAS: 1158347-73-9 Cat. No.: N130534 분자식: C₂₅H₂₇N₅O₂ 분자량: 429.5

등급 & 순도 ≥98%

Synonyms

APV

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

사양

동의어

APV

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Potent, selective PLD2 inhibitor (IC 50 values are 90 and 500 nM for HEK293 and human cells respectively).

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

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

504770278

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770278

정식 스마일

C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCNC(=O)C4=CC5=CC=CC=C5N=C4

IUPAC Name

N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]quinoline-3-carboxamide

InChIKey

WJOCDBUFEUKYNI-UHFFFAOYSA-N

INCHI

1S/C25H27N5O2/c31-23(20-16-19-6-4-5-9-22(19)27-17-20)26-12-15-29-13-10-25(11-14-29)24(32)28-18-30(25)21-7-2-1-3-8-21/h1-9,16-17H,10-15,18H2,(H,26,31)(H,28,32)

이성체 SMILES

C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCNC(=O)C4=CC5=CC=CC=C5N=C4

분자량

429.5

Reaxy-Rn

19659942

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19659942&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline-3-carboxamides
• Alternative Parents: Phenylimidazolidines Alpha amino acids and derivatives Azaspirodecane derivatives Pyridinecarboxylic acids and derivatives Aniline and substituted anilines Dialkylarylamines Piperidines Imidazolidinones Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Phenylimidazolidine - Alpha-amino acid or derivatives - Azaspirodecane - Pyridine carboxylic acid or derivatives - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Imidazolidinone - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - Imidazolidine - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Lactam - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Amine - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
• 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

관련 대상(인간)

PLD1 Tchem Phospholipase D1 (469 Activities)

Discover Target: PLD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 분자량: 429.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 429.216 Da
• Monoisotopic Mass: 429.216 Da
• Topological Polar Surface Area: 77.600 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 671.000
• 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