AZD4017   

GtoPdb Ligand ID: 7695

Synonyms: AZD 4017 | AZD-4017
Compound class: Synthetic organic
Comment: AZD4017 is a selective inhibitor of 11-beta-hydroxysteroid dehydrogenase type 1 (11β-HSD1) [2-3]. This compound is listed in AstraZeneca's OpenInnovation Pharmacology Toolbox .
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 107.83
Molecular weight 419.22
XLogP 4.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCSc1nc(ccc1C(=O)NC1CCCCC1)N1CCCC(C1)CC(=O)O
Isomeric SMILES CCCSc1nc(ccc1C(=O)NC1CCCCC1)N1CCC[C@H](C1)CC(=O)O
InChI InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1
InChI Key NCDZABJPWMBMIQ-INIZCTEOSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]piperidin-3-yl]acetic acid
Synonyms
AZD 4017 | AZD-4017
Database Links
CAS Registry No. 1024033-43-9 (source: Scifinder)
ChEMBL Ligand CHEMBL2153191
GtoPdb PubChem SID 223366028
PubChem CID 24946280
RCSB PDB Ligand 14M
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