ARV110   Click here for help

GtoPdb Ligand ID: 11512

Synonyms: ARV-110 | compound 406 [WO2018071606A1]
Compound class: Synthetic organic
Comment: ARV110 is a bifunctional compound (PROTAC). One end of the molecule binds to the androgen receptor and the other binds to the cereblon E3 ligase and directs the AR for proteasome-mediated degradation [1]. It has clinical potential as an oral therapy for metastatic castration-resistant prostate cancer. PubChem CID 134414307 represents the molecule without specified stereo chemistry.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 14
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 181.17
Molecular weight 811.3
XLogP 4.78
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccc(cc1Cl)O[C@@H]1CC[C@H](CC1)NC(=O)c1ccc(nn1)N1CCC(CC1)CN1CCN(CC1)c1cc2C(=O)N(C(=O)c2cc1F)C1CCC(=O)NC1=O
Isomeric SMILES N#Cc1ccc(cc1Cl)O[C@@H]1CC[C@H](CC1)NC(=O)c1ccc(nn1)N1CCC(CC1)CN1CCN(CC1)c1cc2C(=O)N(C(=O)c2cc1F)C1CCC(=O)NC1=O
InChI InChI=1S/C41H43ClFN9O6/c42-31-19-28(4-1-25(31)22-44)58-27-5-2-26(3-6-27)45-38(54)33-7-9-36(48-47-33)51-13-11-24(12-14-51)23-49-15-17-50(18-16-49)35-21-30-29(20-32(35)43)40(56)52(41(30)57)34-8-10-37(53)46-39(34)55/h1,4,7,9,19-21,24,26-27,34H,2-3,5-6,8,10-18,23H2,(H,45,54)(H,46,53,55)/t26-,27-,34?
InChI Key CLCTZVRHDOAUGJ-SYVGMNBRSA-N
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
IUPAC Name Click here for help
6-[4-({4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]piperazin-1-yl}methyl)piperidin-1-yl]-N-[(1r,4r)-4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridazine-3-carboxamide
Synonyms Click here for help
ARV-110 | compound 406 [WO2018071606A1]
Database Links Click here for help
GtoPdb PubChem SID 441604884
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