| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4872242
Max Phase: Preclinical
Molecular Formula: C17H16Cl2N2O3
Molecular Weight: 367.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(N2CCOCC2)cc1Cl)c1cc(Cl)ccc1O
Standard InChI: InChI=1S/C17H16Cl2N2O3/c18-11-1-4-16(22)13(9-11)17(23)20-15-3-2-12(10-14(15)19)21-5-7-24-8-6-21/h1-4,9-10,22H,5-8H2,(H,20,23)
Standard InChI Key: XVXPAJPPSMIWSW-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
Associated Targets(non-human)
Respiratory syncytial virus 3434 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 367.23 | Molecular Weight (Monoisotopic): 366.0538 | AlogP: 3.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.39 | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 3.56 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -1.86 |
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):