| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5080648
Max Phase: Preclinical
Molecular Formula: C33H30FN3O3
Molecular Weight: 535.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(F)cc1)N1C[C@H](Cc2ccccc2)N2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1
Standard InChI: InChI=1S/C33H30FN3O3/c34-28-18-16-25(17-19-28)21-35-31(38)36-22-29(20-24-10-4-1-5-11-24)37-30(23-36)33(40-32(37)39,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,29-30H,20-23H2,(H,35,38)/t29-,30+/m0/s1
Standard InChI Key: XDXPOTRKRPHBQE-XZWHSSHBSA-N
Associated Targets(non-human)
Npsr1 Neuropeptide S receptor (260 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: 535.62 | Molecular Weight (Monoisotopic): 535.2271 | AlogP: 5.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.12 | CX LogD: 6.12 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: -0.61 |
References
| 1. Albanese V, Ruzza C, Marzola E, Bernardi T, Fabbri M, Fantinati A, Trapella C, Reinscheid RK, Ferrari F, Sturaro C, Calò G, Amendola G, Cosconati S, Pacifico S, Guerrini R, Preti D.. (2021) Structure-Activity Relationship Studies on Oxazolo[3,4-a]pyrazine Derivatives Leading to the Discovery of a Novel Neuropeptide S Receptor Antagonist with Potent In Vivo Activity., 64 (7.0): [PMID:33733768] [10.1021/acs.jmedchem.0c02223] |
Source
Source(1):