ID: ALA147376
Max Phase: Preclinical
Molecular Formula: C21H20O5
Molecular Weight: 352.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)COc1ccc2c(=O)c3cccc(CC(=O)OC)c3oc2c1C
Standard InChI: InChI=1S/C21H20O5/c1-12(2)11-25-17-9-8-16-19(23)15-7-5-6-14(10-18(22)24-4)21(15)26-20(16)13(17)3/h5-9H,1,10-11H2,2-4H3
Standard InChI Key: PJDYIGQWQQFMLI-UHFFFAOYSA-N
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 352.39 | Molecular Weight (Monoisotopic): 352.1311 | AlogP: 3.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -0.02 |
References
| 1. Gobbi S, Rampa A, Bisi A, Belluti F, Valenti P, Caputo A, Zampiron A, Carrara M.. (2002) Synthesis and antitumor activity of new derivatives of xanthen-9-one-4-acetic acid., 45 (22): [PMID:12383019] [10.1021/jm020929p] |
Source
Source(1):