Information
GSK3117391 GSK3117391 (GSK3117391A, HDAC-IN-3) is a potent histone deacetylase (HDAC) inhibitor.
Targets
HDAC
| ALogP | 3.163 |
|---|---|
| HBD Count | 2 |
| Rotatable Bond | 10 |
| Canonical Smiles | C1CCC(CC1)C(C(=O)OC2CCCC2)NCC3=CN=C(C=C3)CCC(=O)NO |
|---|---|
| IUPAC Name | cyclopentyl (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]pyridin-3-yl]methylamino]acetate |
| InChIKey | AFDPFLDWOXXHQM-NRFANRHFSA-N |
| INCHI | 1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1 |
| Isomeric SMILES | C1CCC(CC1)[C@@H](C(=O)OC2CCCC2)NCC3=CN=C(C=C3)CCC(=O)NO |
| PubChem CID | 53630042 |
| Molecular Weight | 403.52 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid esters |
| Alternative Parents | Aralkylamines Pyridines and derivatives Heteroaromatic compounds Hydroxamic acids Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid ester - Aralkylamine - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Hydroxamic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
| External Descriptors | Not available |
| DMSO(mg / mL) Max Solubility | 81 |
|---|---|
| DMSO(mM) Max Solubility | 200.73354480571 |
| Water(mg / mL) Max Solubility | ＜1 |
| Molecular Weight | 403.500 g/mol |
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 10 |
| Exact Mass | 403.247 Da |
| Monoisotopic Mass | 403.247 Da |
| Topological Polar Surface Area | 101.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 518.000 |
| 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 |
