| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762368
Max Phase: Preclinical
Molecular Formula: C27H26FN3O4S2
Molecular Weight: 539.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2c(c1)C1(CC[S+]([O-])CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
Standard InChI: InChI=1S/C27H26FN3O4S2/c28-20-5-8-22(9-6-20)37(34,35)31-24-10-7-21(30-26(32)19-2-1-13-29-17-19)16-23(24)27(25(31)18-3-4-18)11-14-36(33)15-12-27/h1-2,5-10,13,16-18,25H,3-4,11-12,14-15H2,(H,30,32)
Standard InChI Key: YQBHOZRQJCVMBM-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: 539.65 | Molecular Weight (Monoisotopic): 539.1349 | AlogP: 4.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.51 | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.49 | Np Likeness Score: -1.03 |
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):