TEN-010   Click here for help

GtoPdb Ligand ID: 9118

Synonyms: (S)-JQ-35 | (S)-JQ35 | RG6146 | Ro-6870810 | RO-6870810 | RO6870810 | TEN010
Compound class: Synthetic organic
Comment: TEN-010 (RO6870810) is a BET inhibitor [3]. Structurally it is an analogue of (+)-JQ1, with optimised chemical and biological properties. Development of TEN-010 was progressed by Roche, who acquired the originating biotech firm Tensha Therapeutics. Tensha claimed several bromodomain inhibitors in patent WO2016069578 [1].
BET inhibitors bind to the bromodomains of the bromodomain and extra-terminal motif (BET) proteins BRD2, BRD3, BRD4, and BRDT. This mechanism acts to prevent protein-protein interaction between BET proteins and acetylated histones and transcription factors. The action disrupts chromatin remodeling and inhibits expression of some growth-promoting genes which slows proliferation in susceptible 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 CDK toolkit. 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 8
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 101.2
Molecular weight 540.13
XLogP 2.33
No. Lipinski's rules broken 1
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.

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Canonical SMILES CC1=C(C)SC2=C1C(=N[C@@H](CC(=O)NCCCN3CCN(C)CC3)C4=NN=C(C)N42)C5=CC=C(C=C5)Cl
Isomeric SMILES CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCN4CCN(CC4)C)C5=CC=C(C=C5)Cl)C
InChI InChI=1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1
InChI Key PKQXLRYFPSZKDU-QFIPXVFZSA-N
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Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel