SIRT-IN-2 - Moligand™, ≥97% , CAS No.1431411-66-3

CAS: 1431411-66-3 Cat. No.: S651151 Molecular Weight: 383.49 PubChem CID: 71304815

GRADE & PURITY Moligand™, ≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

SIRT-IN-2 (compound 31) is one of the most potent truncated pan SIRT1/ 2/3 inhibitor, the IC 50 values are 4, 4, 7 μM, respectively. SIRT-IN-2 (SIRT1/2/3 pan inhibitor) binds identically in the catalytic active site (RMS=0.29 Å), occupying the nicotinamide C-pocket and acetyl lysine substrate channel.

Specifications

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

SIRT-IN-2 is a potent inhibitor of SIRT1/2/3 , with IC 50 s of 4, 4, 7 μM, respectively.

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

≥97%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)NCCC1CCN(CC1)C2=NC=NC3=C2SC(=C3)C(=O)N
• IUPAC Name: 4-[4-[2-(methanesulfonamido)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
• InChIKey: BKOWIHMCGFRARN-UHFFFAOYSA-N
• INCHI: 1S/C15H21N5O3S2/c1-25(22,23)19-5-2-10-3-6-20(7-4-10)15-13-11(17-9-18-15)8-12(24-13)14(16)21/h8-10,19H,2-7H2,1H3,(H2,16,21)
• Isomeric SMILES: CS(=O)(=O)NCCC1CCN(CC1)C2=NC=NC3=C2SC(=C3)C(=O)N
• PubChem CID: 71304815
• Molecular Weight: 383.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Pyrimidinecarboxamides Thiophene carboxamides 2,3,5-trisubstituted thiophenes 2-heteroaryl carboxamides Dialkylarylamines Aminopyrimidines and derivatives Piperidines Organosulfonamides Imidolactams Organic sulfonamides Heteroaromatic compounds Aminosulfonyl compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrimidinecarboxamide - Thienopyrimidine - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Dialkylarylamine - Aminopyrimidine - Piperidine - Pyrimidine - Organic sulfonic acid amide - Organosulfonic acid amide - Imidolactam - Aminosulfonyl compound - Thiophene - Sulfonyl - Heteroaromatic compound - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

SIRT3 Tchem NAD-dependent protein deacetylase sirtuin-3, mitochondrial (1 Activities)

Discover Target: SIRT3

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

SIRT2 Tchem NAD-dependent protein deacetylase sirtuin-2 (1 Activities)

Discover Target: SIRT2

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

SIRT1 Tchem NAD-dependent protein deacetylase sirtuin-1 (1 Activities)

Discover Target: SIRT1

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

SIRT3 Tchem NAD-dependent deacetylase sirtuin 3 (1285 Activities)

Discover Target: SIRT3

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

SIRT2 Tchem NAD-dependent deacetylase sirtuin 2 (3979 Activities)

Discover Target: SIRT2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 62.5 mg/mL (162.98 mM; Need ultrasonic)
• Molecular Weight: 383.500 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 383.109 Da
• Monoisotopic Mass: 383.109 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 574.000
• 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