ID: ALA4083884
Chembl Id: CHEMBL4083884
PubChem CID: 137648661
Max Phase: Preclinical
Molecular Formula: C17H18O
Molecular Weight: 238.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(CCC2COc3ccccc3C2)cc1
Standard InChI: InChI=1S/C17H18O/c1-2-6-14(7-3-1)10-11-15-12-16-8-4-5-9-17(16)18-13-15/h1-9,15H,10-13H2
Standard InChI Key: GIPIXPBNVZXBIF-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 238.33 | Molecular Weight (Monoisotopic): 238.1358 | AlogP: 3.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 9.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: 0.30 |
| 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] |
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