ID: ALA2313077
Chembl Id: CHEMBL2313077
PubChem CID: 71508708
Max Phase: Preclinical
Molecular Formula: C14H8Cl2F3NO2
Molecular Weight: 350.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Cl)ccc1O
Standard InChI: InChI=1S/C14H8Cl2F3NO2/c15-8-2-4-12(21)9(6-8)13(22)20-11-3-1-7(5-10(11)16)14(17,18)19/h1-6,21H,(H,20,22)
Standard InChI Key: HWSURKONPGIXBR-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 350.12 | Molecular Weight (Monoisotopic): 348.9884 | AlogP: 4.97 | #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: 4.85 | CX LogD: 4.55 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.73 |
| 1. Lee IY, Gruber TD, Samuels A, Yun M, Nam B, Kang M, Crowley K, Winterroth B, Boshoff HI, Barry CE.. (2013) Structure-activity relationships of antitubercular salicylanilides consistent with disruption of the proton gradient via proton shuttling., 21 (1): [PMID:23211970] [10.1016/j.bmc.2012.10.056] |
| 2. Mook RA, Wang J, Ren XR, Chen M, Spasojevic I, Barak LS, Lyerly HK, Chen W.. (2015) Structure-activity studies of Wnt/β-catenin inhibition in the Niclosamide chemotype: Identification of derivatives with improved drug exposure., 23 (17): [PMID:26272032] [10.1016/j.bmc.2015.07.001] |
| 3. 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] |
| 4. Shamim K, Xu M, Hu X, Lee EM, Lu X, Huang R, Shah P, Xu X, Chen CZ, Shen M, Guo H, Chen L, Itkin Z, Eastman RT, Shinn P, Klumpp-Thomas C, Michael S, Simeonov A, Lo DC, Ming GL, Song H, Tang H, Zheng W, Huang W.. (2021) Application of niclosamide and analogs as small molecule inhibitors of Zika virus and SARS-CoV-2 infection., 40 [PMID:33689873] [10.1016/j.bmcl.2021.127906] |
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