AZD-4017

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Synonyms
Status
Molecule Category Free-form
UNII 3JL137394Y
EPA CompTox DTXSID80145044

Structure

InChI Key NCDZABJPWMBMIQ-INIZCTEOSA-N
Smiles CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H33N3O3S
Molecular Weight 419.59
AlogP 4.34
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 82.53
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
11-beta-hydroxysteroid dehydrogenase 1 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 2-750 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2-7 - - -
Macaca fascicularis
- 29-29 - - -
Mus musculus
- 750-750 - - 50

Target Conservation

Protein: 11-beta-hydroxysteroid dehydrogenase 1
Description: 11-beta-hydroxysteroid dehydrogenase 1
Organism : Homo sapiens
P28845 ENSG00000117594

Cross References

Resources Reference
ChEMBL CHEMBL2153191
DrugBank DB14875
FDA SRS 3JL137394Y
Guide to Pharmacology 7695
PDB 14M
PubChem 24946280
SureChEMBL SCHEMBL1967349
ZINC ZINC000095575356
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