compound 10 [PMID: 18759424]   Click here for help

GtoPdb Ligand ID: 8838

Synonyms: 3-Cl-AHPC analogue 10
Compound class: Synthetic organic
Comment: Compound 10 is one of the most potent inhibitors of SHP (NR0B2) reported in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 57.53
Molecular weight 436.18
XLogP 9.09
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C=Cc1ccc(c(c1)Cl)c1ccc(c(c1)C12CC3CC(C2)(CC(C1)(C3)C)C)O
Isomeric SMILES OC(=O)/C=C/c1ccc(c(c1)Cl)c1ccc(c(c1)C12CC3CC(C2)(CC(C1)(C3)C)C)O
InChI InChI=1S/C27H29ClO3/c1-25-11-18-12-26(2,14-25)16-27(13-18,15-25)21-10-19(5-7-23(21)29)20-6-3-17(9-22(20)28)4-8-24(30)31/h3-10,18,29H,11-16H2,1-2H3,(H,30,31)/b8-4+
InChI Key DIXYWCRPNNUEHU-XBXARRHUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-3-[3-chloro-4-[3-(3,5-dimethyl-1-adamantyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
Synonyms Click here for help
3-Cl-AHPC analogue 10
Database Links Click here for help
ChEMBL Ligand CHEMBL461415
GtoPdb PubChem SID 252827495
PubChem CID 23577110
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