| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782228
Max Phase: Preclinical
Molecular Formula: C28H28ClFN4O4S
Molecular Weight: 571.07
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ncccc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C
Standard InChI: InChI=1S/C28H28ClFN4O4S/c1-18-28(11-14-33(15-12-28)19(2)35)23-16-20(27(36)32-17-25-24(29)4-3-13-31-25)5-10-26(23)34(18)39(37,38)22-8-6-21(30)7-9-22/h3-10,13,16,18H,11-12,14-15,17H2,1-2H3,(H,32,36)
Standard InChI Key: XFBXARKGMIBLEF-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: 571.07 | Molecular Weight (Monoisotopic): 570.1504 | AlogP: 4.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.37 | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.49 | Np Likeness Score: -1.30 |
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):