WAY-301300 - 10mM in DMSO , CAS No.935279-95-1

CAS: 935279-95-1 Cat. No.: W426992 Formula: C₁₆H₁₇NO₄ Peso molecolare: 287.31 PubChem CID: 3850620

QUALITÀ & PUREZZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

Rho kinase inhibitors

Specifiche

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

ALogP

2.201

Conteggio HBD

1

Legame rotabile

4

Nomi e identificatori

Pubchem Sid

528767823

Sorrisi canonici

CCOC(=O)C1C2CC=CC2C3=C(N1)C=CC(=C3)C(=O)O

IUPAC Name

4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid

InChIKey

LQFSYWYGZHWLIW-UHFFFAOYSA-N

INCHI

1S/C16H17NO4/c1-2-21-16(20)14-11-5-3-4-10(11)12-8-9(15(18)19)6-7-13(12)17-14/h3-4,6-8,10-11,14,17H,2,5H2,1H3,(H,18,19)

Isomeri SMILES

CCOC(=O)C1C2CC=CC2C3=C(N1)C=CC(=C3)C(=O)O

PubChem CID

3850620

Peso molecolare

287.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Quinoline carboxylic acids Hydroquinolines Secondary alkylarylamines Aralkylamines Dicarboxylic acids and derivatives Benzenoids Carboxylic acid esters Amino acids Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Quinoline-6-carboxylic acid - Tetrahydroquinoline - Secondary aliphatic/aromatic amine - Aralkylamine - Dicarboxylic acid or derivatives - Benzenoid - Carboxylic acid ester - Amino acid - Carboxylic acid - Azacycle - Secondary amine - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Carbonyl group - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

Obiettivi associati (umani)

VDR Tclin Vitamin D receptor (26531 Activities)

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POLB Tchem DNA polymerase beta (23632 Activities)

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

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HEK293 (82097 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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POLH Tchem DNA polymerase eta (21678 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)

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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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SUMO1 Tbio Small ubiquitin-related modifier 1 (633 Activities)

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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RACGAP1 Tbio Rac GTPase-activating protein 1 (2057 Activities)

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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)

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ampC Beta-lactamase AmpC (62480 Activities)

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Vero (26788 Activities)

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Dengue virus type 2 NS3 protein (2214 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)

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mex-5 Zinc finger protein mex-5 (1676 Activities)

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ORF 73 (309 Activities)

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Phosphoglycerate kinase, glycosomal (2184 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 287.310 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 287.116 Da
• Monoisotopic Mass: 287.116 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 461.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1