| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4458194
Max Phase: Preclinical
Molecular Formula: C26H30N2O5
Molecular Weight: 450.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3cccnc3)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C26H30N2O5/c1-17-6-9-21-25(2,20(17)8-7-18-11-14-32-23(18)30)12-10-22(26(21,3)28-16-29)33-24(31)19-5-4-13-27-15-19/h4-5,7-8,11,13,15-16,20-22H,1,6,9-10,12,14H2,2-3H3,(H,28,29)/b8-7+/t20-,21+,22-,25+,26+/m1/s1
Standard InChI Key: BFVKKFFBVHUAJT-AAQQYLJGSA-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: 450.54 | Molecular Weight (Monoisotopic): 450.2155 | AlogP: 3.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.57 | CX Basic pKa: 3.24 | CX LogP: 3.14 | CX LogD: 3.14 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: 2.40 |
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):