ID: ALA5084046
Chembl Id: CHEMBL5084046
PubChem CID: 166627754
Max Phase: Preclinical
Molecular Formula: C26H22Cl2FN3O3
Molecular Weight: 514.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)C2C1
Standard InChI: InChI=1S/C26H22Cl2FN3O3/c27-20-7-3-18(4-8-20)26(19-5-9-21(28)10-6-19)23-16-31(13-14-32(23)25(34)35-26)24(33)30-15-17-1-11-22(29)12-2-17/h1-12,23H,13-16H2,(H,30,33)
Standard InChI Key: QGFIDMXTTWQTGS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 514.38 | Molecular Weight (Monoisotopic): 513.1022 | AlogP: 5.42 | #Rotatable Bonds: 4 |
| 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: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: -1.01 |
| 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] |
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