ID: ALA4448145
Chembl Id: CHEMBL4448145
PubChem CID: 155519990
Max Phase: Preclinical
Molecular Formula: C23H32N2O5
Molecular Weight: 416.52
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)CNC)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C23H32N2O5/c1-15-5-8-18-22(2,17(15)7-6-16-10-12-29-21(16)28)11-9-19(23(18,3)25-14-26)30-20(27)13-24-4/h6-7,10,14,17-19,24H,1,5,8-9,11-13H2,2-4H3,(H,25,26)/b7-6+/t17-,18+,19-,22+,23+/m1/s1
Standard InChI Key: CHUAIPTZSUPURX-WAMWYBIVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 416.52 | Molecular Weight (Monoisotopic): 416.2311 | AlogP: 2.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.58 | CX Basic pKa: 6.45 | CX LogP: 1.81 | CX LogD: 1.76 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: 2.98 |
| 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] |
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