ID: ALA4089582
Chembl Id: CHEMBL4089582
PubChem CID: 137643038
Max Phase: Preclinical
Molecular Formula: C20H22O
Molecular Weight: 278.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C1=C(CCCCCc2ccccc2)COc2ccccc21
Standard InChI: InChI=1S/C20H22O/c1-3-9-17(10-4-1)11-5-2-6-12-18-15-19-13-7-8-14-20(19)21-16-18/h1,3-4,7-10,13-15H,2,5-6,11-12,16H2
Standard InChI Key: SLPPEYMFERLINB-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: 278.39 | Molecular Weight (Monoisotopic): 278.1671 | AlogP: 5.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 9.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.78 | CX LogD: 5.78 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.65 | Np Likeness Score: 0.63 |
| 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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