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ID: ALA1241286
Max Phase: Preclinical
Molecular Formula: C17H13ClO
Molecular Weight: 268.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(/C=C/C2=Cc3ccccc3OC2)cc1
Standard InChI: InChI=1S/C17H13ClO/c18-16-9-7-13(8-10-16)5-6-14-11-15-3-1-2-4-17(15)19-12-14/h1-11H,12H2/b6-5+
Standard InChI Key: IURRCXIHJAEGAB-AATRIKPKSA-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: 268.74 | Molecular Weight (Monoisotopic): 268.0655 | AlogP: 4.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 9.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.12 |
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):