| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4579421
Max Phase: Preclinical
Molecular Formula: C26H21ClN2O2S
Molecular Weight: 460.99
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(Oc2ccccc2)c1)N1CCc2sccc2C1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C26H21ClN2O2S/c27-19-11-9-18(10-12-19)25-23-14-16-32-24(23)13-15-29(25)26(30)28-20-5-4-8-22(17-20)31-21-6-2-1-3-7-21/h1-12,14,16-17,25H,13,15H2,(H,28,30)
Standard InChI Key: HKNTVAKXKDPKAA-UHFFFAOYSA-N
Associated Targets(Human)
Luteinizing hormone/Choriogonadotropin receptor 373 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: 460.99 | Molecular Weight (Monoisotopic): 460.1012 | AlogP: 7.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.90 | CX Basic pKa: | CX LogP: 6.89 | CX LogD: 6.89 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -1.75 |
References
| 1. Wortmann L, Lindenthal B, Muhn P, Walter A, Nubbemeyer R, Heldmann D, Sobek L, Morandi F, Schrey AK, Moosmayer D, Günther J, Kuhnke J, Koppitz M, Lücking U, Röhn U, Schäfer M, Nowak-Reppel K, Kühne R, Weinmann H, Langer G.. (2019) Discovery of BAY-298 and BAY-899: Tetrahydro-1,6-naphthyridine-Based, Potent, and Selective Antagonists of the Luteinizing Hormone Receptor Which Reduce Sex Hormone Levels in Vivo., 62 (22): [PMID:31670515] [10.1021/acs.jmedchem.9b01382] |
Source
Source(1):