TP-064   Click here for help

GtoPdb Ligand ID: 9528

Synonyms: TP 064
PDB Ligand
Compound class: Synthetic organic
Comment: TP-064 is a potent, selective and cell active chemical probe for PRMT4 (officially known as coactivator associated arginine methyltransferase 1; CARM1) [1]. It is one of the chemical tools in the Structural Genomics Consortium's Epigenetic Probes Collection and was developed in collaboration with Takeda.

TP-064 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 10
Topological polar surface area 57.7
Molecular weight 458.27
XLogP 3.5
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 CNCCN1CCC(CC1)c1nccc(c1)CN(C(=O)c1cccc(c1)Oc1ccccc1)C
Isomeric SMILES CNCCN1CCC(CC1)c1nccc(c1)CN(C(=O)c1cccc(c1)Oc1ccccc1)C
InChI InChI=1S/C28H34N4O2/c1-29-15-18-32-16-12-23(13-17-32)27-19-22(11-14-30-27)21-31(2)28(33)24-7-6-10-26(20-24)34-25-8-4-3-5-9-25/h3-11,14,19-20,23,29H,12-13,15-18,21H2,1-2H3
InChI Key VUIITYLFSAXKIQ-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
N-methyl-N-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]pyridin-4-yl]methyl]-3-phenoxybenzamide
Synonyms Click here for help
TP 064
Database Links Click here for help
GtoPdb PubChem SID 336446914
PubChem CID 122707126
RCSB PDB Ligand 7VM
Search Google for chemical match using the InChIKey VUIITYLFSAXKIQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VUIITYLFSAXKIQ
UniChem Compound Search for chemical match using the InChIKey VUIITYLFSAXKIQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VUIITYLFSAXKIQ-UHFFFAOYSA-N

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MedChemExpress
TP-064 (links to external site)
Cat. No. HY-114965