ID: ALA4071165
Chembl Id: CHEMBL4071165
PubChem CID: 137640366
Max Phase: Preclinical
Molecular Formula: C18H18Cl2O
Molecular Weight: 321.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1cccc(CCCC2COc3ccc(Cl)cc3C2)c1
Standard InChI: InChI=1S/C18H18Cl2O/c19-16-6-2-4-13(10-16)3-1-5-14-9-15-11-17(20)7-8-18(15)21-12-14/h2,4,6-8,10-11,14H,1,3,5,9,12H2
Standard InChI Key: MMXKJKWFDBOFCL-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: 321.25 | Molecular Weight (Monoisotopic): 320.0735 | AlogP: 5.57 | #Rotatable Bonds: 4 |
| 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: 6.34 | CX LogD: 6.34 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -0.11 |
| 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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