ID: ALA390508
Max Phase: Preclinical
Molecular Formula: C20H16O3
Molecular Weight: 304.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(Cc2ccccc2)cc(-c2ccccc2)c1O
Standard InChI: InChI=1S/C20H16O3/c21-19-17(16-9-5-2-6-10-16)12-15(13-18(19)20(22)23)11-14-7-3-1-4-8-14/h1-10,12-13,21H,11H2,(H,22,23)
Standard InChI Key: FVGVNKPLZTZSQE-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: 304.35 | Molecular Weight (Monoisotopic): 304.1099 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.70 | CX Basic pKa: | CX LogP: 5.72 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: 0.17 |
| 1. Shrestha S, Bhattarai BR, Lee KH, Cho H.. (2007) Mono- and disalicylic acid derivatives: PTP1B inhibitors as potential anti-obesity drugs., 15 (20): [PMID:17692525] [10.1016/j.bmc.2007.07.010] |
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