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ID: ALA1243384
Max Phase: Preclinical
Molecular Formula: C19H13ClO2
Molecular Weight: 308.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c(/C=C/C=C/c2ccc(Cl)cc2)coc2ccccc12
Standard InChI: InChI=1S/C19H13ClO2/c20-16-11-9-14(10-12-16)5-1-2-6-15-13-22-18-8-4-3-7-17(18)19(15)21/h1-13H/b5-1+,6-2+
Standard InChI Key: BUXQERHEJACRBY-IJIVKGSJSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
rhinovirus A1B 360 Activities
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Enterovirus A71 1246 Activities
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rhinovirus B14 1052 Activities
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Molecule Features
| 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 |
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: 308.76 | Molecular Weight (Monoisotopic): 308.0604 | AlogP: 5.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.21 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -0.07 |
References
| 1. Conti C, Desideri N.. (2010) New 4H-chromen-4-one and 2H-chromene derivatives as anti-picornavirus capsid-binders., 18 (17): [PMID:20673722] [10.1016/j.bmc.2010.06.103] |
Source
Source(1):