HSP70-IN-1 - Moligand™,≥98% , CAS No.1268273-90-0

CAS: 1268273-90-0 Cat. No.: H648852 Molecular Weight: 464.58 PubChem CID: 66973893

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

HSP70-IN-1 is a heat shock protein ( HSP ) inhibitor; inhibits the growth of Kasumi-1 cells with an IC 50 of 2.3 μM.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=NC=C(C(=N2)OCC3=CC=CC=C3)SC4=CC=CC(=C4)NC(=O)CN
• IUPAC Name: 2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]acetamide
• InChIKey: LBJCUDZMNPAWPX-UHFFFAOYSA-N
• INCHI: 1S/C24H28N6O2S/c1-29-10-12-30(13-11-29)24-26-16-21(23(28-24)32-17-18-6-3-2-4-7-18)33-20-9-5-8-19(14-20)27-22(31)15-25/h2-9,14,16H,10-13,15,17,25H2,1H3,(H,27,31)
• Isomeric SMILES: CN1CCN(CC1)C2=NC=C(C(=N2)OCC3=CC=CC=C3)SC4=CC=CC(=C4)NC(=O)CN
• PubChem CID: 66973893
• Molecular Weight: 464.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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 amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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 amides
• Alternative Parents: N-arylpiperazines Diarylthioethers Anilides Thiophenol ethers N-arylamides Dialkylarylamines Alkyl aryl ethers N-methylpiperazines Aminopyrimidines and derivatives Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - N-arylpiperazine - Diarylthioether - Anilide - Aryl thioether - Thiophenol ether - N-arylamide - Dialkylarylamine - Alkyl aryl ether - Aminopyrimidine - N-methylpiperazine - N-alkylpiperazine - Pyrimidine - Monocyclic benzene moiety - Piperazine - 1,4-diazinane - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Ether - Sulfenyl compound - Thioether - Organonitrogen compound - Primary aliphatic amine - Amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxide - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide 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

Associated Targets(Human)

HSP90AB1 Tchem Heat shock protein HSP 90-beta (1689 Activities)

Discover Target: HSP90AB1

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

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

SK-BR-3 (5175 Activities)

Explore this target

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

Kasumi 1 (420 Activities)

Explore this target

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

HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)

Discover Target: HSP90AA1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 50 mg/mL (107.62 mM; Need ultrasonic)
• Molecular Weight: 464.600 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 464.199 Da
• Monoisotopic Mass: 464.199 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 600.000
• 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