ORTERONEL

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Synonyms
Status
Molecule Category Free-form
UNII UE5K2FNS92

Structure

InChI Key OZPFIJIOIVJZMN-SFHVURJKSA-N
Smiles CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1
InChI
InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17N3O2
Molecular Weight 307.35
AlogP 2.04
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 67.15
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Pharmacology

Mechanism of Action Action Reference
Cytochrome P450 17A1 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 17 Cytochrome P450 family 17A Cytochrome P450 17A1
- 19-270 40 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 19-270 40 - -
Rattus norvegicus
- 48 - - -

Target Conservation

Protein: Cytochrome P450 17A1
Description: Steroid 17-alpha-hydroxylase/17,20 lyase
Organism : Homo sapiens
P05093 ENSG00000148795

Cross References

Resources Reference
ChEMBL CHEMBL1921976
DrugBank DB12066
FDA SRS UE5K2FNS92
PDB 7D6
PubChem 9796590
SureChEMBL SCHEMBL6126076
ZINC ZINC000003943521
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