| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4761024
Max Phase: Preclinical
Molecular Formula: C31H31ClFN3O4S
Molecular Weight: 596.12
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
Standard InChI: InChI=1S/C31H31ClFN3O4S/c1-20(37)35-16-14-31(15-17-35)26-18-22(30(38)34-19-23-4-2-3-5-27(23)32)8-13-28(26)36(29(31)21-6-7-21)41(39,40)25-11-9-24(33)10-12-25/h2-5,8-13,18,21,29H,6-7,14-17,19H2,1H3,(H,34,38)
Standard InChI Key: XMXUFLCMHKGEAV-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: 596.12 | Molecular Weight (Monoisotopic): 595.1708 | AlogP: 5.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.42 | Np Likeness Score: -1.20 |
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):