ID: ALA3600947
Chembl Id: CHEMBL3600947
PubChem CID: 3642111
Max Phase: Preclinical
Molecular Formula: C14H11FO5
Molecular Weight: 278.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COc1ccc(F)cc1)c1ccc(O)c(O)c1O
Standard InChI: InChI=1S/C14H11FO5/c15-8-1-3-9(4-2-8)20-7-12(17)10-5-6-11(16)14(19)13(10)18/h1-6,16,18-19H,7H2
Standard InChI Key: USPMIJCAMCULDC-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 278.24 | Molecular Weight (Monoisotopic): 278.0591 | AlogP: 2.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.89 | CX Basic pKa: ┄ | CX LogP: 2.93 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.59 | Np Likeness Score: -0.42 |
| 1. Fudo S, Yamamoto N, Nukaga M, Odagiri T, Tashiro M, Neya S, Hoshino T.. (2015) Structural and computational study on inhibitory compounds for endonuclease activity of influenza virus polymerase., 23 (17): [PMID:26252962] [10.1016/j.bmc.2015.07.046] |
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