SI-10   Click here for help

GtoPdb Ligand ID: 13308

Synonyms: compound 6p [PMID: 38551814]
Compound class: Synthetic organic
Comment: SI-10 is a small molecule that is designed to inhibit the oncogenic actions of nuclear receptor coactivator 3 (NCOA3; SRC3) [1]. Direct interaction between SI-10 and NCOA3 was determined in an estrogen receptor (ER) binding element (ERE) pull-down assay, and the NCOA3-dependency of its antiproliferative effect was demonstrated using lentivirus-mediated shRNA knock-down. SI-10 functions by disrupting recruitment of NCOA3 to the steroid receptor transcriptional complex, to ultimately reduce steroid receptor-regulated gene transcription in relevant tumours.
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 6
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 64.71
Molecular weight 302.28
XLogP 2.33
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 C/C(=N\N=C\1/NC2=CC(=C(C=C2N1C)F)F)/C3=NC=CC=N3
Isomeric SMILES C/C(/C1=NC=CC=N1)=N\N=C/2\N(C)C=3C=C(F)C(F)=CC3N2
InChI InChI=1S/C14H12F2N6/c1-8(13-17-4-3-5-18-13)20-21-14-19-11-6-9(15)10(16)7-12(11)22(14)2/h3-7H,1-2H3,(H,19,21)/b20-8+
InChI Key ZACMILMSJGPVPZ-DNTJNYDQSA-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/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5,6-difluoro-1-methyl-N-[(Z)-1-pyrimidin-2-ylethylideneamino]benzimidazol-2-amine
Synonyms Click here for help
compound 6p [PMID: 38551814]
Database Links Click here for help
GtoPdb PubChem SID 496703278
PubChem CID 154011797
Search Google for chemical match using the InChIKey ZACMILMSJGPVPZ-DNTJNYDQSA-N
Search Google for chemicals with the same backbone ZACMILMSJGPVPZ
UniChem Compound Search for chemical match using the InChIKey ZACMILMSJGPVPZ-DNTJNYDQSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZACMILMSJGPVPZ-DNTJNYDQSA-N