ARV-766   Click here for help

GtoPdb Ligand ID: 12624

Synonyms: ARV766
Compound class: Synthetic organic
Comment: ARV-766 is an androgen receptor (AR)-degrading PROTAC, that was designed to target the AR in metastatic castration-resistant prostate cancer (mCRPC). Targeted proetin degradation is a useful strategy that is being explored to overcome multiple mechanisms of resistance in cancers. The chemical structure of ARV-766 was disclosed during the 'First Disclosures of New Drug Candidates' session at the April 2023 (Orlando) meeting of the AACR.

ARV-766 is commercially available from our sponsors

2D Structure
Click here for help

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.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

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.

✖
Hydrogen bond acceptors 13
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 156.34
Molecular weight 807.95
XLogP 4.12
No. Lipinski's rules broken 3

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
Click here for help

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/)

✖
Canonical SMILES CC1(C)[C@@H](C(C)(C)[C@H]1OC2=CC=C(C#N)C(=C2)OC)NC(=O)C3=CC=C(C=C3)N4CCC(CC4)CN5CCN(CC5)C6=CC=C(C(=C6)F)C(=O)N[C@H]7CCC(=O)NC7=O
Isomeric SMILES COC1=CC(O[C@H]2C(C)(C)[C@H](NC(=O)C3=CC=C(C=C3)N4CCC(CN5CCN(CC5)C6=CC=C(C(=O)N[C@H]7CCC(=O)NC7=O)C(F)=C6)CC4)C2(C)C)=CC=C1C#N
InChI InChI=1S/C45H54FN7O6/c1-44(2)42(45(3,4)43(44)59-33-12-8-30(26-47)37(25-33)58-5)50-39(55)29-6-9-31(10-7-29)52-18-16-28(17-19-52)27-51-20-22-53(23-21-51)32-11-13-34(35(46)24-32)40(56)48-36-14-15-38(54)49-41(36)57/h6-13,24-25,28,36,42-43H,14-23,27H2,1-5H3,(H,48,56)(H,50,55)(H,49,54,57)/t36-,42-,43-/m0/s1
InChI Key RDPPBRKNBBXPNZ-FMPIRMQTSA-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/)
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel