HDAC8-IN-1 - Moligand™,≥98% , CAS No.1417997-93-3

CAS: 1417997-93-3 Cat. No.: H647382 Molecular Weight: 345.39 PubChem CID: 70676597

GRADE & PURITY Moligand™, ≥98%

Synonyms

(E)-N-Hydroxy-3-(5-methoxy-[1,1':4',1''-terphenyl]-2-yl)acrylamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

HDAC8-IN-1 is a HDAC8 inhibitor with an IC 50 of 27.2 nM. 

In Vitro 

HDAC8-IN-1 is a HDAC8 inhibitor with an IC 50 of 27.2 nM. In Vitro HDAC8-IN-1 is a HDAC8 inhibitor with an IC 50 of 27.2 nM in cancer cell lines. HDAC8-IN-1 (compound 22 d) shows antiproliferative effects toward several human lung cancer cell lines (A549, H1299, and CL1-5); HDAC8-IN-1 exhibits cytotoxicity against human lung CL1-5 cells without significant cytotoxicity for normal IMR-90 cells. Aladdin has not independently confirmed the accuracy of these methods. They are for reference only. Form:Solid IC50& Target:HDAC8 27.2 nM (IC 50 ) 

Form:Solid 

IC50& Target:HDAC8 27.2 nM (IC 50 )

Specifications

Synonyms

(E)-N-Hydroxy-3-(5-methoxy-[1, 1':4', 1''-terphenyl]-2-yl)acrylamide

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

HDAC8-IN-1 is a HDAC8 inhibitor with an IC 50 of 27.2 nM.

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: COC1=CC(=C(C=C1)C=CC(=O)NO)C2=CC=C(C=C2)C3=CC=CC=C3
• IUPAC Name: (E)-N-hydroxy-3-[4-methoxy-2-(4-phenylphenyl)phenyl]prop-2-enamide
• InChIKey: ASHPRZYGCOMVHO-WYMLVPIESA-N
• INCHI: 1S/C22H19NO3/c1-26-20-13-11-19(12-14-22(24)23-25)21(15-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-15,25H,1H3,(H,23,24)/b14-12+
• Isomeric SMILES: COC1=CC(=C(C=C1)/C=C/C(=O)NO)C2=CC=C(C=C2)C3=CC=CC=C3
• PubChem CID: 70676597
• Molecular Weight: 345.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Terphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Terphenyls
• Intermediate Tree Nodes: Not available
• Direct Parent: P-terphenyls
• Alternative Parents: Cinnamic acids and derivatives Biphenyls and derivatives Styrenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Hydroxamic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-terphenyl - Biphenyl - Cinnamic acid or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - Alkyl aryl ether - Hydroxamic acid - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.
• 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)

HDAC8 Tclin Histone deacetylase 8 (4 Activities)

Discover Target: HDAC8

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HDAC8 Tclin Histone deacetylase 8 (4516 Activities)

Discover Target: HDAC8

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

HDAC10 Tclin Histone deacetylase 10 (801 Activities)

Discover Target: HDAC10

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

HDAC2 Tclin Histone deacetylase 2 (3971 Activities)

Discover Target: HDAC2

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

HDAC3 Tclin Histone deacetylase 3 (3654 Activities)

Discover Target: HDAC3

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

HDAC4 Tclin Histone deacetylase 4 (2328 Activities)

Discover Target: HDAC4

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

HDAC11 Tclin Histone deacetylase 11 (967 Activities)

Discover Target: HDAC11

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

Associated Targets(non-human)

Hdac1 Histone deacetylase 1 (93 Activities)

Discover Target: Hdac1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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 (144.76 mM; ultrasonic and warming and heat to 60°C)
• Sensitivity: Moisture sensitive
• Molecular Weight: 345.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 345.136 Da
• Monoisotopic Mass: 345.136 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 464.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1