ID: ALA4852383
Chembl Id: CHEMBL4852383
PubChem CID: 164615041
Max Phase: Preclinical
Molecular Formula: C15H14O4
Molecular Weight: 258.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)c1ccc(C(=O)O)c2ccc(C(=O)O)cc12
Standard InChI: InChI=1S/C15H14O4/c1-8(2)10-5-6-12(15(18)19)11-4-3-9(14(16)17)7-13(10)11/h3-8H,1-2H3,(H,16,17)(H,18,19)
Standard InChI Key: INZHDHKOEHMTBY-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: Unknown | 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: 258.27 | Molecular Weight (Monoisotopic): 258.0892 | AlogP: 3.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.56 | CX Basic pKa: | CX LogP: 3.52 | CX LogD: -2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: 0.23 |
| 1. Li X, Gao J, Li M, Cui H, Jiang W, Tu ZC, Yuan T.. (2021) Aromatic Cadinane Sesquiterpenoids from the Fruiting Bodies of Phellinus pini Block SARS-CoV-2 Spike-ACE2 Interaction., 84 (8.0): [PMID:34351742] [10.1021/acs.jnatprod.1c00426] |
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