ID: ALA4474737
Chembl Id: CHEMBL4474737
Cas Number: 439144-75-9
PubChem CID: 17860135
Max Phase: Preclinical
Molecular Formula: C14H8ClF4NO2
Molecular Weight: 333.67
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Nc1cc(F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
Standard InChI: InChI=1S/C14H8ClF4NO2/c15-8-1-2-12(21)11(5-8)13(22)20-10-4-7(14(17,18)19)3-9(16)6-10/h1-6,21H,(H,20,22)
Standard InChI Key: ZNPREQSETWFCPD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 333.67 | Molecular Weight (Monoisotopic): 333.0180 | AlogP: 4.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.39 | CX Basic pKa: ┄ | CX LogP: 4.39 | CX LogD: 4.08 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.74 |
| 1. Xu J, Berastegui-Cabrera J, Chen H, Pachón J, Zhou J, Sánchez-Céspedes J.. (2020) Structure-Activity Relationship Studies on Diversified Salicylamide Derivatives as Potent Inhibitors of Human Adenovirus Infection., 63 (6): [PMID:32045239] [10.1021/acs.jmedchem.9b01950] |
| 2. Xu J,Berastegui-Cabrera J,Ye N,Carretero-Ledesma M,Pachón-Díaz J,Chen H,Pachón-Ibáñez ME,Sánchez-Céspedes J,Zhou J. (2020) Discovery of Novel Substituted N-(4-Amino-2-chlorophenyl)-5-chloro-2-hydroxybenzamide Analogues as Potent Human Adenovirus Inhibitors., 63 (21): [PMID:33112138] [10.1021/acs.jmedchem.0c01226] |
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