Lavendustin B - Moligand™, ≥95% , CAS No.125697-91-8

CAS: 125697-91-8 Cat. No.: L274804 Fórmula: C₂₁H₁₉NO₅ Peso molecular: 365.4 Número EC: 878-714-4

GRADE & PURITY Moligand™, ≥95%

Synonyms

BDBM50025606 | DTXSID40154854 | N17046 | BCP20779 | N,N-bis(2'-Hydroxybenzyl)-3-aminosalicylic acid | CCG-208626 | HY-108935 | 5-[bis[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid | 5-[bis[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-benzoic acid | Q27

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Descripción general

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Lavendustin B is an inhibitor of HIV-1 integrase interaction with LEDGF/p75 with an IC50 of 94.07 μM. Lavendustin B is an ATP-competitive GLUT1 inhibitor with a Ki of 15 µM. Lavendustin B is also a weak inhibitor of tyrosine kinases。

Specifications

Sinónimos

BDBM50025606 | DTXSID40154854 | N17046 | BCP20779 | N,N-bis(2'-Hydroxybenzyl)-3-aminosalicylic acid | CCG-208626 | HY-108935 | 5-[bis[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid | 5-[bis[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-benzoic acid | Q27

Especificaciones y pureza

Moligand™, ≥95%

Mecanismos bioquímicos y fisiológicos

Tyrosine kinase inhibitor (IC 50 = 1.3 μM). Inactive analogue of Lavendustin A.

Fuente

Synthetic

Condiciones de almacenamiento de almacenamiento

Store at -20°C,Argon charged,Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Nota

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.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504750728
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750728
• Sonrisas canónicas: C1=CC=C(C(=C1)CN(CC2=CC=CC=C2O)C3=CC(=C(C=C3)O)C(=O)O)O
• IUPAC Name: 5-[bis[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
• InChIKey: RTYOLBQXFXYMKY-UHFFFAOYSA-N
• INCHI: 1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27)
• Isómeros SMILES: C1=CC=C(C(=C1)CN(CC2=CC=CC=C2O)C3=CC(=C(C=C3)O)C(=O)O)O
• Peso molecular: 365.4
• Reaxy-Rn: 9804397
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9804397&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Salicylic acids Aminobenzoic acids Benzoic acids p-Aminophenols Aniline and substituted anilines Dialkylarylamines Benzylamines Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aralkylamines Vinylogous acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - Benzoic acid or derivatives - Benzoic acid - P-aminophenol - Aminophenol - Benzoyl - Benzylamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Aralkylamine - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Amino acid or derivatives - Amino acid - Tertiary amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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

Objetivos asociados (humanos)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

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

Discover Target: PIN1

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

HepG2 (196354 Activities)

Explore this target

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

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

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

Discover Target: KDM4A

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

Discover Target: RECQL

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

RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

Discover Target: RGS4

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

Objetivos asociados (no humanos)

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

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

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

Discover Target: fba

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

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO and in ethanol to 50 mM
• Sensibilidad: Air Sensitive,Heat Sensitive
• Peso molecular: 365.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 365.126 Da
• Monoisotopic Mass: 365.126 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 463.000
• 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