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CT-179   Click here for help

GtoPdb Ligand ID: 14252

Synonyms: compound 8 [WO2016138479] | CT179
Compound class: Synthetic organic
Comment: CT-179 is a brain-penetrant, orally bioavailable OLIG2 (oligodendrocyte transcription factor 2) inhibitor. It has shown efficacy in targeting OLIG2+ve medulloblastoma stem cells in vitro and in vivo [2-3]. It is one of the OLIG2 inhibitor compounds claimed in Curtana Pharmaceuticals patent WO2016138479A1 [1].
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 7
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 81.12
Molecular weight 397.3
XLogP 0.84
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 CC1=NC(=NC(=C1)NCCCN(C)C)NC(=O)NC2=CC=C(C(=C2)Cl)Cl
Isomeric SMILES CN(C)CCCNC1=CC(C)=NC(NC(NC2=CC(Cl)=C(Cl)C=C2)=O)=N1
InChI InChI=1S/C17H22Cl2N6O/c1-11-9-15(20-7-4-8-25(2)3)23-16(21-11)24-17(26)22-12-5-6-13(18)14(19)10-12/h5-6,9-10H,4,7-8H2,1-3H3,(H3,20,21,22,23,24,26)
InChI Key MWEZWAONAIZIAQ-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/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea
Synonyms Click here for help
compound 8 [WO2016138479] | CT179
Database Links Click here for help
CAS Registry No. 1996636-69-1 (source: PubChem)
ChEBI CHEBI:234076
DrugBank Ligand DB17114
GtoPdb PubChem SID 521588892
PubChem CID 122520266
Search Google for chemical match using the InChIKey MWEZWAONAIZIAQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MWEZWAONAIZIAQ
UniChem Compound Search for chemical match using the InChIKey MWEZWAONAIZIAQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MWEZWAONAIZIAQ-UHFFFAOYSA-N