| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276057
Max Phase: Preclinical
Molecular Formula: C27H29N3O4
Molecular Weight: 459.55
Associated Items:
Representations
Canonical SMILES: O=C1c2cc(N3CCOCC3)c(Cc3ccccc3)nc2C(c2ccco2)N1CC1CCCO1
Standard InChI: InChI=1S/C27H29N3O4/c31-27-21-17-23(29-10-14-32-15-11-29)22(16-19-6-2-1-3-7-19)28-25(21)26(24-9-5-13-34-24)30(27)18-20-8-4-12-33-20/h1-3,5-7,9,13,17,20,26H,4,8,10-12,14-16,18H2
Standard InChI Key: PCNWZKKIDPXVEP-UHFFFAOYSA-N
Associated Targets(non-human)
Vero C1008 1716 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 459.55 | Molecular Weight (Monoisotopic): 459.2158 | AlogP: 3.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.19 | CX Basic pKa: 2.30 | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -0.87 |
References
| 1. Morales-Salazar I, Montes-Enríquez FP, Garduño-Albino CE, García-Sánchez MA, Ibarra IA, Rojas-Aguirre Y, García-Hernández ME, Sarmiento-Silva RE, Alcaraz-Estrada SL, Díaz-Cervantes E, González-Zamora E, Islas-Jácome A.. (2023) Synthesis of bis-furyl-pyrrolo[3,4-b]pyridin-5-ones via Ugi-Zhu reaction and in vitro activity assays against human SARS-CoV-2 and in silico studies on its main proteins., 14 (1.0): [PMID:36760742] [10.1039/d2md00350c] |
Source
Source(1):