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ID: ALA4869884
Max Phase: Preclinical
Molecular Formula: C18H14Cl2N2O3
Molecular Weight: 377.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(NCc2ccco2)cc1Cl)c1cc(Cl)ccc1O
Standard InChI: InChI=1S/C18H14Cl2N2O3/c19-11-3-6-17(23)14(8-11)18(24)22-16-5-4-12(9-15(16)20)21-10-13-2-1-7-25-13/h1-9,21,23H,10H2,(H,22,24)
Standard InChI Key: BDFQWTUVMIGWQO-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
Nuclear factor NF-kappa-B complex 2307 Activities
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Interferon regulatory factor 3 50 Activities
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Associated Targets(non-human)
Respiratory syncytial virus 3434 Activities
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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 |
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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: 377.23 | Molecular Weight (Monoisotopic): 376.0381 | AlogP: 5.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.39 | CX Basic pKa: 2.67 | CX LogP: 4.23 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -1.81 |
References
| 1. Xu J, Wu W, Chen H, Xue Y, Bao X, Zhou J.. (2021) Substituted N-(4-amino-2-chlorophenyl)-5-chloro-2-hydroxybenzamide analogues potently inhibit respiratory syncytial virus (RSV) replication and RSV infection-associated inflammatory responses., 39 [PMID:33895704] [10.1016/j.bmc.2021.116157] |
Source
Source(1):