| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4531651
Max Phase: Preclinical
Molecular Formula: C26H38N2O5
Molecular Weight: 458.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)[C@H](N)CC(C)C)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C26H38N2O5/c1-16(2)14-20(27)24(31)33-15-26(5)21-9-6-17(3)19(8-7-18-11-13-32-23(18)30)25(21,4)12-10-22(29)28-26/h7-8,11,16,19-21H,3,6,9-10,12-15,27H2,1-2,4-5H3,(H,28,29)/b8-7+/t19-,20-,21+,25+,26+/m1/s1
Standard InChI Key: PKIQAFCMXAIXJT-HZFOGSFHSA-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 |
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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: 458.60 | Molecular Weight (Monoisotopic): 458.2781 | AlogP: 3.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.97 | CX Basic pKa: 7.39 | CX LogP: 3.01 | CX LogD: 2.71 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: 2.28 |
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):