| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786609
Max Phase: Preclinical
Molecular Formula: C31H32FN3O4S
Molecular Weight: 561.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
Standard InChI: InChI=1S/C31H32FN3O4S/c1-21(36)34-17-15-31(16-18-34)27-19-24(30(37)33-20-22-5-3-2-4-6-22)9-14-28(27)35(29(31)23-7-8-23)40(38,39)26-12-10-25(32)11-13-26/h2-6,9-14,19,23,29H,7-8,15-18,20H2,1H3,(H,33,37)
Standard InChI Key: BFMVYRFOOILUJA-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: 561.68 | Molecular Weight (Monoisotopic): 561.2098 | AlogP: 4.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.48 | Np Likeness Score: -0.99 |
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):