ID: ALA8157
Chembl Id: CHEMBL8157
Cas Number: 51112-81-3
PubChem CID: 43154
Max Phase: Preclinical
Molecular Formula: C8H8O5
Molecular Weight: 184.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C1C2C=CC(O2)C1C(=O)O
Standard InChI: InChI=1S/C8H8O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)
Standard InChI Key: ROWKCXLLOLDVIO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Molecular Weight: 184.15 | Molecular Weight (Monoisotopic): 184.0372 | AlogP: -0.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.43 | CX Basic pKa: ┄ | CX LogP: -0.24 | CX LogD: -5.55 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.58 | Np Likeness Score: 0.54 |
| 1. McCluskey A, Taylor C, Quinn RJ, Suganuma M, Fujiki H. (1996) Inhibition of protein phosphatase 2A by cantharidin analogues, 6 (9): [10.1016/0960-894X(96)00166-7] |
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