Determine the necessary mass, volume, or concentration for preparing a solution.
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
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Why this grade
Moligand™, ≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Protected from light,Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Overview
SIRT-IN-1 is a potent inhibitor of SIRT1/2/3 , with IC 50 s of 15, 10, 33 μM, respectively.
In Vitro
SIRT-IN-1 (compound 28) is one of the most potent truncated pan SIRT1/ 2/3 inhibitor, the IC 50 values are 0.015, 0.010, 0.033 μM, respectively. SIRT-IN-1 (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.
Form:Solid
IC50& Target:SIRT1 15 nM (IC 50 ) SIRT2 10 nM (IC 50 ) SIRT3 33 nM (IC 50 )
Specifications
Specifications & Purity
Moligand™, ≥98%
Biochemical and Physiological Mechanisms
SIRT-IN-1 is a potent inhibitor of SIRT1/2/3 , with IC 50 s of 15, 10, 33 μM, respectively.
Storage
Protected from light, 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 | CC(C)(C)C(=O)NCCC1CCN(CC1)C2=NC=NC3=C2SC(=C3)C(=O)N |
|---|---|
| IUPAC Name | 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide |
| InChIKey | NSPKBHVNVJWICU-UHFFFAOYSA-N |
| INCHI | 1S/C19H27N5O2S/c1-19(2,3)18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(27-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26) |
| Isomeric SMILES | CC(C)(C)C(=O)NCCC1CCN(CC1)C2=NC=NC3=C2SC(=C3)C(=O)N |
| PubChem CID | 71304814 |
| Molecular Weight | 389.52 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
- Class Thienopyrimidines
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thienopyrimidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thienopyrimidines |
| Alternative Parents | Pyrimidinecarboxamides Thiophene carboxamides Dialkylarylamines 2-heteroaryl carboxamides 2,3,5-trisubstituted thiophenes Aminopyrimidines and derivatives Piperidines Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| 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 - Imidolactam - Pyrimidine - Piperidine - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - Primary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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 |
3D Structure
Interactive Chemical Structure Model
Associated Targets(Human)
SIRT3 Tchem NAD-dependent protein deacetylase sirtuin-3, mitochondrial (1 Activities)
SIRT2 Tchem NAD-dependent protein deacetylase sirtuin-2 (1 Activities)
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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SIRT1 Tchem NAD-dependent protein deacetylase sirtuin-1 (1 Activities)
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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KCNH2 Tclin HERG (29587 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SIRT3 Tchem NAD-dependent deacetylase sirtuin 3 (1285 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SIRT2 Tchem NAD-dependent deacetylase sirtuin 2 (3979 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SIRT1 Tchem NAD-dependent deacetylase sirtuin 1 (3505 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Liver microsomes (16955 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mechanisms of Action
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Solubility | DMSO : 19.23 mg/mL (49.37 mM; ultrasonic and warming and heat to 60°C) |
|---|---|
| Sensitivity | light sensitive |
| Molecular Weight | 389.500 g/mol |
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 389.189 Da |
| Monoisotopic Mass | 389.189 Da |
| Topological Polar Surface Area | 129.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 545.000 |
| 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 |
Solution Calculators
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