| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4573718
Max Phase: Preclinical
Molecular Formula: C29H36N2O5
Molecular Weight: 492.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)[C@@H](N)Cc3ccccc3)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C29H36N2O5/c1-19-9-12-24-28(2,22(19)11-10-21-14-16-35-26(21)33)15-13-25(29(24,3)31-18-32)36-27(34)23(30)17-20-7-5-4-6-8-20/h4-8,10-11,14,18,22-25H,1,9,12-13,15-17,30H2,2-3H3,(H,31,32)/b11-10+/t22-,23+,24+,25-,28+,29+/m1/s1
Standard InChI Key: ASAMPPUTIZOMGM-PYESZRQUSA-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 |
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Properties
| Molecular Weight: 492.62 | Molecular Weight (Monoisotopic): 492.2624 | AlogP: 3.39 | #Rotatable Bonds: 8 |
| 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: 13.58 | CX Basic pKa: 6.97 | CX LogP: 3.60 | CX LogD: 3.47 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: 2.42 |
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):