ID: ALA4781257
Max Phase: Preclinical
Molecular Formula: C25H30O5
Molecular Weight: 410.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1C=CC(COC(=O)C2CCCCC2)c2c(O)c3c(c(O)c21)C(=O)C=CC3(C)C
Standard InChI: InChI=1S/C25H30O5/c1-14-9-10-16(13-30-24(29)15-7-5-4-6-8-15)19-18(14)22(27)20-17(26)11-12-25(2,3)21(20)23(19)28/h9-12,14-16,27-28H,4-8,13H2,1-3H3
Standard InChI Key: WLUDXCDQDXKRJJ-UHFFFAOYSA-N
Molecule Features
| 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 |
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: 410.51 | Molecular Weight (Monoisotopic): 410.2093 | AlogP: 5.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.56 | CX Basic pKa: | CX LogP: 5.77 | CX LogD: 5.74 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: 1.11 |
References
| 1. Méndez D,Urra FA,Millas-Vargas JP,Alarcón M,Rodríguez-Lavado J,Palomo I,Trostchansky A,Araya-Maturana R,Fuentes E. (2020) Synthesis of antiplatelet ortho-carbonyl hydroquinones with differential action on platelet aggregation stimulated by collagen or TRAP-6., 192 [PMID:32155530] [10.1016/j.ejmech.2020.112187] |
Source
Source(1):