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ID: ALA4062523
Max Phase: Preclinical
Molecular Formula: C18H20O
Molecular Weight: 252.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CCCC2COc3ccccc3C2)cc1
Standard InChI: InChI=1S/C18H20O/c1-2-7-15(8-3-1)9-6-10-16-13-17-11-4-5-12-18(17)19-14-16/h1-5,7-8,11-12,16H,6,9-10,13-14H2
Standard InChI Key: GYZAHBWQZGJCIP-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
rhinovirus A1B 360 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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rhinovirus B14 1052 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 252.36 | Molecular Weight (Monoisotopic): 252.1514 | AlogP: 4.26 | #Rotatable Bonds: 4 |
| 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: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: 0.38 |
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):