Determine the necessary mass, volume, or concentration for preparing a solution.
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224,000+ research products · Triple ISO certified · COA & SDS available for every product · Same-day shipping on in-stock items
Why this grade
Moligand™,≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
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
MPC-3100 is a bioavailable, synthetic, second-generation small-molecule inhibitor of Hsp90 with potential antineoplastic activity.
Specifications
Specifications & Purity
Moligand™, ≥98%
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%
Product Properties
| pKa | pKa: 9.65 (Predicted) |
|---|
Names and Identifiers
| Canonical Smiles | CC(C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)O |
|---|---|
| IUPAC Name | (2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one |
| InChIKey | CVBWTNHDKVVFMI-LBPRGKRZSA-N |
| INCHI | 1S/C22H25BrN6O4S/c1-12(30)21(31)28-5-2-13(3-6-28)4-7-29-20-18(19(24)25-10-26-20)27-22(29)34-17-9-16-15(8-14(17)23)32-11-33-16/h8-10,12-13,30H,2-7,11H2,1H3,(H2,24,25,26)/t12-/m0/s1 |
| Isomeric SMILES | C[C@@H](C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)O |
| PubChem CID | 57336747 |
| Molecular Weight | 549.44 |
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 Organosulfur compounds
- Class Thioethers
- Subclass Aryl thioethers
- Class Thioethers
- Superclass Organosulfur compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diarylthioethers |
| Alternative Parents | 6-aminopurines Benzodioxoles N-acylpiperidines Thiophenol ethers Aminopyrimidines and derivatives Primary aromatic amines Aryl bromides N-substituted imidazoles Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Amino acids and derivatives Sulfenyl compounds Acetals Oxacyclic compounds Azacyclic compounds Organobromides Organopnictogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Diarylthioether - 6-aminopurine - Benzodioxole - Imidazopyrimidine - N-acyl-piperidine - Purine - Thiophenol ether - Aminopyrimidine - Aryl bromide - Aryl halide - N-substituted imidazole - Piperidine - Primary aromatic amine - Pyrimidine - Benzenoid - Imidolactam - Tertiary carboxylic acid amide - Heteroaromatic compound - Azole - Imidazole - Amino acid or derivatives - Secondary alcohol - Carboxamide group - Organoheterocyclic compound - Azacycle - Sulfenyl compound - Oxacycle - Acetal - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organopnictogen compound - Amine - Organic nitrogen compound - Primary amine - Organic oxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Organohalogen compound - Organobromide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Associated Targets(Human)
BT-474 (2113 Activities)
DU-145 (51482 Activities)
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HT-29 (80576 Activities)
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NCI-N87 (850 Activities)
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OVCAR-8 (47708 Activities)
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A549 (127892 Activities)
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NCI-H69 (709 Activities)
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HCT-116 (91556 Activities)
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LNCaP (8286 Activities)
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MV4-11 (7307 Activities)
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Liver microsomes (16955 Activities)
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Liver (3974 Activities)
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HSP90AA1 Tchem Heat shock protein HSP90 (3606 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Plasma (328 Activities)
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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
| Molecular Weight | 549.400 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 6 |
| Exact Mass | 548.084 Da |
| Monoisotopic Mass | 548.084 Da |
| Topological Polar Surface Area | 154.000 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 719.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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
Reviews
Customer Reviews
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