ID: ALA4778303
Max Phase: Preclinical
Molecular Formula: C14H16O3
Molecular Weight: 232.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC1(CC)C=CC(=O)c2c(O)ccc(O)c21
Standard InChI: InChI=1S/C14H16O3/c1-3-14(4-2)8-7-10(16)12-9(15)5-6-11(17)13(12)14/h5-8,15,17H,3-4H2,1-2H3
Standard InChI Key: PKEYJYQWYVUNMR-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: 232.28 | Molecular Weight (Monoisotopic): 232.1099 | AlogP: 2.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.88 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 3.78 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.77 | Np Likeness Score: 1.64 |
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):