ID: ALA5188453
Chembl Id: CHEMBL5188453
PubChem CID: 168278710
Max Phase: Preclinical
Molecular Formula: C19H15NO4
Molecular Weight: 321.33
Associated Items:
Canonical SMILES: Nc1cc(-c2ccc(-c3ccc(O)c(O)c3)cc2)ccc1C(=O)O
Standard InChI: InChI=1S/C19H15NO4/c20-16-9-13(5-7-15(16)19(23)24)11-1-3-12(4-2-11)14-6-8-17(21)18(22)10-14/h1-10,21-22H,20H2,(H,23,24)
Standard InChI Key: PPLCQGRPDWUMMR-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: | 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: 321.33 | Molecular Weight (Monoisotopic): 321.1001 | AlogP: 3.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.78 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.85 | CX Basic pKa: 1.87 | CX LogP: 4.14 | CX LogD: 1.52 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: 0.28 |
| 1. Bailly C.. (2022) Anti-inflammatory and anticancer p-terphenyl derivatives from fungi of the genus Thelephora., 70 [PMID:35901638] [10.1016/j.bmc.2022.116935] |
Source(1):
