ORTERONEL

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: UE5K2FNS92

Structure
InChI Key OZPFIJIOIVJZMN-SFHVURJKSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Cytochrome P450 17A1 inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- 28000 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 17 Cytochrome P450 family 17A Cytochrome P450 17A1
- 19-270 40 - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 14000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Prostatic Neoplasms, Castration-Resistant 3 D064129 ClinicalTrials
Prostatic Neoplasms 2 D011471 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 566939-85-3
ChEMBL CHEMBL1921976
DrugBank DB12066
FDA SRS UE5K2FNS92
PDB 7D6
PubChem 9796590
SureChEMBL SCHEMBL6126076
ZINC ZINC000003943521
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