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ID: ALA4088765
Max Phase: Preclinical
Molecular Formula: C19H20O
Molecular Weight: 264.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C1=C(CCCCc2ccccc2)COc2ccccc21
Standard InChI: InChI=1S/C19H20O/c1-2-8-16(9-3-1)10-4-5-11-17-14-18-12-6-7-13-19(18)20-15-17/h1-3,6-9,12-14H,4-5,10-11,15H2
Standard InChI Key: VLONPSZWQMBQJT-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
rhinovirus A1B 360 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 |
|---|
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: 264.37 | Molecular Weight (Monoisotopic): 264.1514 | AlogP: 4.88 | #Rotatable Bonds: 5 |
| 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: 5.33 | CX LogD: 5.33 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: 0.61 |
References
| 1. Conti C, Proietti Monaco L, Desideri N.. (2017) 3-Phenylalkyl-2H-chromenes and -chromans as novel rhinovirus infection inhibitors., 25 (7): [PMID:28242170] [10.1016/j.bmc.2017.02.012] |
Source
Source(1):