| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4476790
Max Phase: Preclinical
Molecular Formula: C20H27NO4
Molecular Weight: 345.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)CO)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C20H27NO4/c1-13-4-7-16-19(2,10-8-17(23)21-20(16,3)12-22)15(13)6-5-14-9-11-25-18(14)24/h5-6,9,15-16,22H,1,4,7-8,10-12H2,2-3H3,(H,21,23)/b6-5+/t15-,16+,19+,20+/m1/s1
Standard InChI Key: KMWVVYHGNIPQHR-WHCBKWPTSA-N
Associated Targets(Human)
Hexokinase type II 81 Activities
Associated Targets(non-human)
RAW264.7 28094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 345.44 | Molecular Weight (Monoisotopic): 345.1940 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.97 | CX Basic pKa: | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: 2.86 |
References
| 1. Wang W, Wu Y, Yang K, Wu C, Tang R, Li H, Chen L.. (2019) Synthesis of novel andrographolide beckmann rearrangement derivatives and evaluation of their HK2-related anti-inflammatory activities., 173 [PMID:31009914] [10.1016/j.ejmech.2019.04.022] |
Source
Source(1):