| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289196
Max Phase: Preclinical
Molecular Formula: C19H18O2
Molecular Weight: 278.35
Associated Items:
Representations
Canonical SMILES: COc1cc(O)cc(CCc2cccc3ccccc23)c1
Standard InChI: InChI=1S/C19H18O2/c1-21-18-12-14(11-17(20)13-18)9-10-16-7-4-6-15-5-2-3-8-19(15)16/h2-8,11-13,20H,9-10H2,1H3
Standard InChI Key: NXLKKRKOBRNOID-UHFFFAOYSA-N
Associated Targets(Human)
Aldose reductase 1404 Activities
Nitric oxide synthase, inducible 1636 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 278.35 | Molecular Weight (Monoisotopic): 278.1307 | AlogP: 4.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.58 | CX Basic pKa: | CX LogP: 5.04 | CX LogD: 5.03 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: 0.26 |
References
| 1. He L, Su Q, Bai L, Li M, Liu J, Liu X, Zhang C, Jiang Z, He J, Shi J, Huang S, Guo L.. (2020) Recent research progress on natural small molecule bibenzyls and its derivatives in Dendrobium species., 204 [PMID:32711292] [10.1016/j.ejmech.2020.112530] |
Source
Source(1):