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ID: ALA5185967
Max Phase: Preclinical
Molecular Formula: C26H34N2O4
Molecular Weight: 438.57
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(-c2cc(OCCN(CC)CC)c3c(OC)ccc(OC)c3n2)cc1
Standard InChI: InChI=1S/C26H34N2O4/c1-6-16-31-20-11-9-19(10-12-20)21-18-24(32-17-15-28(7-2)8-3)25-22(29-4)13-14-23(30-5)26(25)27-21/h9-14,18H,6-8,15-17H2,1-5H3
Standard InChI Key: LWMMBNWEUBHOGA-UHFFFAOYSA-N
Associated Targets(Human)
HEL 299 144 Activities
Associated Targets(non-human)
SARS-CoV-2 38078 Activities
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Vero C1008 1716 Activities
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Human coronavirus 229E 235 Activities
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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 |
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Properties
| Molecular Weight: 438.57 | Molecular Weight (Monoisotopic): 438.2519 | AlogP: 5.43 | #Rotatable Bonds: 12 |
| Polar Surface Area: 53.05 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.25 | CX LogP: 5.14 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.83 |
References
| 1. Nizi MG, Persoons L, Corona A, Felicetti T, Cernicchi G, Massari S, Manfroni G, Vangeel L, Barreca ML, Esposito F, Jochmans D, Milia J, Cecchetti V, Schols D, Neyts J, Tramontano E, Sabatini S, De Jonghe S, Tabarrini O.. (2022) Discovery of 2-Phenylquinolines with Broad-Spectrum Anti-coronavirus Activity., 13 (5.0): [PMID:35571875] [10.1021/acsmedchemlett.2c00123] |
Source
Source(1):