SID7969543   Click here for help

GtoPdb Ligand ID: 5423

Synonyms: SID 7969543
Compound class: Synthetic organic

SID7969543 is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 105.09
Molecular weight 452.16
XLogP 3.18
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES CCOC(=O)C(Oc1cccc2c1ccn(c2=O)CC(=O)Nc1ccc2c(c1)OCCO2)C
Isomeric SMILES CCOC(=O)C(Oc1cccc2c1ccn(c2=O)CC(=O)Nc1ccc2c(c1)OCCO2)C
InChI InChI=1S/C24H24N2O7/c1-3-30-24(29)15(2)33-19-6-4-5-18-17(19)9-10-26(23(18)28)14-22(27)25-16-7-8-20-21(13-16)32-12-11-31-20/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,25,27)
InChI Key KWMBIIQCLUIHDI-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
References
1. Del Tredici AL, Andersen CB, Currier EA, Ohrmund SR, Fairbain LC, Lund BW, Nash N, Olsson R, Piu F. (2008)
Identification of the first synthetic steroidogenic factor 1 inverse agonists: pharmacological modulation of steroidogenic enzymes.
Mol Pharmacol, 73 (3): 900-8. [PMID:18055761]
2. Madoux F, Li X, Chase P, Zastrow G, Cameron MD, Conkright JJ, Griffin PR, Thacher S, Hodder P. (2008)
Potent, selective and cell penetrant inhibitors of SF-1 by functional ultra-high-throughput screening.
Mol Pharmacol, 73 (6): 1776-84. [PMID:18334597]