| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3233520
Max Phase: Preclinical
Molecular Formula: C23H24FN3O5
Molecular Weight: 441.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1nc(F)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
Standard InChI: InChI=1S/C23H24FN3O5/c1-12-10-13-8-9-23(2,3)14(13)11-16(12)32-17-7-6-15(31-17)19(28)25-18-20(29-4)26-22(24)27-21(18)30-5/h6-7,10-11H,8-9H2,1-5H3,(H,25,28)
Standard InChI Key: ZPYIKASOCBNKOR-UHFFFAOYSA-N
Associated Targets(non-human)
Gonadotropin-releasing hormone receptor 1829 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 441.46 | Molecular Weight (Monoisotopic): 441.1700 | AlogP: 4.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.71 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.57 | CX Basic pKa: | CX LogP: 5.39 | CX LogD: 5.39 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: -0.19 |
References
| 1. Olberg DE, Andressen KW, Levy FO, Klaveness J, Haraldsen I, Sutcliffe JL.. (2014) Synthesis and in vitro evaluation of small-molecule [18F] labeled gonadotropin-releasing hormone (GnRH) receptor antagonists as potential PET imaging agents for GnRH receptor expression., 24 (7): [PMID:24613701] [10.1016/j.bmcl.2014.02.002] |
Source
Source(1):