| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268641
Max Phase: Preclinical
Molecular Formula: C20H18O5
Molecular Weight: 338.36
Associated Items:
Representations
Canonical SMILES: CC1(C)CCc2c(ccc3c2O/C(=C\c2ccc(O)c(O)c2)C3=O)O1
Standard InChI: InChI=1S/C20H18O5/c1-20(2)8-7-12-16(25-20)6-4-13-18(23)17(24-19(12)13)10-11-3-5-14(21)15(22)9-11/h3-6,9-10,21-22H,7-8H2,1-2H3/b17-10-
Standard InChI Key: ORMFMWBPYIBUFD-YVLHZVERSA-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: 338.36 | Molecular Weight (Monoisotopic): 338.1154 | AlogP: 3.82 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.83 | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: 0.94 |
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):