| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1630010
Max Phase: Preclinical
Molecular Formula: C14H14O3
Molecular Weight: 230.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](O)[C@H](O)C#CC#CC(O)c1ccccc1
Standard InChI: InChI=1S/C14H14O3/c1-11(15)13(16)9-5-6-10-14(17)12-7-3-2-4-8-12/h2-4,7-8,11,13-17H,1H3/t11-,13+,14?/m0/s1
Standard InChI Key: QEGDOCBPAZIWBB-MKDGSZCOSA-N
Associated Targets(non-human)
Quinone oxidoreductase 288 Activities
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: 230.26 | Molecular Weight (Monoisotopic): 230.0943 | AlogP: 0.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.22 | CX Basic pKa: | CX LogP: 1.31 | CX LogD: 1.31 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: 1.32 |
References
| 1. Shin D, Yang JE, Lee SB, Nho CW.. (2010) SAR studies of gymnasterkoreayne derivatives with cancer chemopreventive activities., 20 (24): [PMID:21050753] [10.1016/j.bmcl.2010.07.066] |
Source
Source(1):