Resminostat (RAS2410) - Moligand™, 10mM in DMSO , Inhibitor of histone deacetylase 1;Inhibitor of histone deacetylase 3;Inhibitor of histone deacetylase 6;Inhibitor of histone deacetylase 8, CAS No.864814-88-0, Inhibitor of histone deacetylase 1;Inhibitor of histone deacetylase 3;Inhibitor of histone deacetylase 6;Inhibitor of histone deacetylase 8

CAS: 864814-88-0 Cat. No.: R580505 Molecular Weight: 349.4 EC Number: 879-502-4 PubChem CID: 11609955

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

(2E)-3-[1-({4-[(dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyprop-2-enamide | (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide | 1578EUB98L

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Resminostat dose-dependently and selectively inhibits HDAC1/3/6 with IC50 of 42.5 nM/50.1 nM/71.8 nM, less potent to HDAC8 with IC50 of 877 nM.

Specifications

Synonyms

(2E)-3-[1-({4-[(dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyprop-2-enamide | (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide | 1578EUB98L

Specifications & Purity

Moligand™, 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of histone deacetylase 1;Inhibitor of histone deacetylase 3;Inhibitor of histone deacetylase 6;Inhibitor of histone deacetylase 8

Names and Identifiers

• Canonical Smiles: CN(C)CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C=CC(=O)NO
• IUPAC Name: (E)-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-N-hydroxyprop-2-enamide
• InChIKey: FECGNJPYVFEKOD-VMPITWQZSA-N
• INCHI: 1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+
• Isomeric SMILES: CN(C)CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)/C=C/C(=O)NO
• PubChem CID: 11609955
• Molecular Weight: 349.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Phenylmethylamines Benzylamines Aralkylamines Substituted pyrroles Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Trialkylamines Hydroxamic acids Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Benzylamine - Phenylmethylamine - Aralkylamine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Amino acid or derivatives - Hydroxamic acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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)

HDAC6 Tclin Histone deacetylase 6 (3 Activities)

Discover Target: HDAC6

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

HDAC1 Tclin Histone deacetylase 1 (3 Activities)

Discover Target: HDAC1

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

HDAC8 Tclin Histone deacetylase 8 (1 Activities)

Discover Target: HDAC8

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

HDAC3 Tclin Histone deacetylase 3 (1 Activities)

Discover Target: HDAC3

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

LTA4H Tchem Leukotriene A4 hydrolase (1442 Activities)

Discover Target: LTA4H

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: 25°C: DMSO 70 mg/mL; Water <1 mg/mL; Ethanol 70 mg/mL
• Molecular Weight: 349.400 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 349.11 Da
• Monoisotopic Mass: 349.11 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 548.000
• 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