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ID: ALA4095384
Max Phase: Preclinical
Molecular Formula: C18H18O
Molecular Weight: 250.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CC1=Cc2ccccc2OC1)c1ccccc1
Standard InChI: InChI=1S/C18H18O/c1-14(16-7-3-2-4-8-16)11-15-12-17-9-5-6-10-18(17)19-13-15/h2-10,12,14H,11,13H2,1H3
Standard InChI Key: LAPWETRGNOCDMR-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 |
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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: 250.34 | Molecular Weight (Monoisotopic): 250.1358 | AlogP: 4.66 | #Rotatable Bonds: 3 |
| 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: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: 0.28 |
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):