| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266540
Max Phase: Preclinical
Molecular Formula: C21H29N3O5
Molecular Weight: 403.48
Associated Items:
Representations
Canonical SMILES: CC(C)CC(=O)NC[C@H](O)CC[C@@H](CO)NC(=O)c1nc2ccccc2cc1O
Standard InChI: InChI=1S/C21H29N3O5/c1-13(2)9-19(28)22-11-16(26)8-7-15(12-25)23-21(29)20-18(27)10-14-5-3-4-6-17(14)24-20/h3-6,10,13,15-16,25-27H,7-9,11-12H2,1-2H3,(H,22,28)(H,23,29)/t15-,16+/m0/s1
Standard InChI Key: ZTJJIBURSBTUAR-JKSUJKDBSA-N
Associated Targets(Human)
Cyclooxygenase-1 9233 Activities
Cyclooxygenase-2 13999 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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: 403.48 | Molecular Weight (Monoisotopic): 403.2107 | AlogP: 1.33 | #Rotatable Bonds: 10 |
| Polar Surface Area: 131.78 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.04 | CX Basic pKa: 1.82 | CX LogP: 1.71 | CX LogD: 1.62 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -0.20 |
References
| 1. Bai R, Yao C, Zhong Z, Ge J, Bai Z, Ye X, Xie T, Xie Y.. (2021) Discovery of natural anti-inflammatory alkaloids: Potential leads for the drug discovery for the treatment of inflammation., 213 [PMID:33454546] [10.1016/j.ejmech.2021.113165] |
Source
Source(1):