| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284763
Max Phase: Preclinical
Molecular Formula: C21H20O5
Molecular Weight: 352.39
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\Oc3c(ccc4c3CCC(C)(C)O4)C2=O)ccc1O
Standard InChI: InChI=1S/C21H20O5/c1-21(2)9-8-13-16(26-21)7-5-14-19(23)18(25-20(13)14)11-12-4-6-15(22)17(10-12)24-3/h4-7,10-11,22H,8-9H2,1-3H3/b18-11-
Standard InChI Key: LMFRKIUAGPCEBF-WQRHYEAKSA-N
Associated Targets(non-human)
Nitric oxide synthase, inducible 3573 Activities
Molecule Features
| 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 |
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: 4.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.29 | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: 0.83 |
References
| 1. Sui G, Li T, Zhang B, Wang R, Hao H, Zhou W.. (2021) Recent advances on synthesis and biological activities of aurones., 29 [PMID:33271454] [10.1016/j.bmc.2020.115895] |
Source
Source(1):