| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793643
Max Phase: Preclinical
Molecular Formula: C25H24FN3O4S
Molecular Weight: 481.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(NC(=O)c3cccnc3)cc2C12CCOCC2
Standard InChI: InChI=1S/C25H24FN3O4S/c1-17-25(10-13-33-14-11-25)22-15-20(28-24(30)18-3-2-12-27-16-18)6-9-23(22)29(17)34(31,32)21-7-4-19(26)5-8-21/h2-9,12,15-17H,10-11,13-14H2,1H3,(H,28,30)
Standard InChI Key: NXVJXSYQDOMGPN-UHFFFAOYSA-N
Associated Targets(Human)
Gonadotropin-releasing hormone receptor 3398 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 481.55 | Molecular Weight (Monoisotopic): 481.1472 | AlogP: 4.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.51 | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.61 | Np Likeness Score: -1.38 |
References
| 1. Panknin O,Wagenfeld A,Bone W,Bender E,Nowak-Reppel K,Fernández-Montalván AE,Nubbemeyer R,Bäurle S,Ring S,Schmees N,Prien O,Schäfer M,Friedrich C,Zollner TM,Steinmeyer A,Mueller T,Langer G. (2020) Discovery and Characterization of BAY 1214784, an Orally Available Spiroindoline Derivative Acting as a Potent and Selective Antagonist of the Human Gonadotropin-Releasing Hormone Receptor as Proven in a First-In-Human Study in Postmenopausal Women., 63 (20): [PMID:32960053] [10.1021/acs.jmedchem.0c01076] |
Source
Source(1):