| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787218
Max Phase: Preclinical
Molecular Formula: C25H25ClN2O3S
Molecular Weight: 469.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1N(S(=O)(=O)c2ccccc2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C1(C)C
Standard InChI: InChI=1S/C25H25ClN2O3S/c1-17-25(2,3)21-15-18(24(29)27-16-19-9-7-8-12-22(19)26)13-14-23(21)28(17)32(30,31)20-10-5-4-6-11-20/h4-15,17H,16H2,1-3H3,(H,27,29)
Standard InChI Key: LFTWTAHUDUFFGU-UHFFFAOYSA-N
Associated Targets(Human)
Gonadotropin-releasing hormone receptor 3398 Activities
Associated Targets(non-human)
Gonadotropin-releasing hormone receptor 1829 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 469.01 | Molecular Weight (Monoisotopic): 468.1274 | AlogP: 5.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.29 | CX LogD: 5.29 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: -1.14 |
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):