ID: ALA4437763
Chembl Id: CHEMBL4437763
PubChem CID: 155512761
Max Phase: Preclinical
Molecular Formula: C26H38N2O5
Molecular Weight: 458.60
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)[C@H](N)CC(C)C)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C26H38N2O5/c1-16(2)14-20(27)24(31)33-22-10-12-25(4)19(8-7-18-11-13-32-23(18)30)17(3)6-9-21(25)26(22,5)28-15-29/h7-8,11,15-16,19-22H,3,6,9-10,12-14,27H2,1-2,4-5H3,(H,28,29)/b8-7+/t19-,20-,21+,22-,25+,26+/m1/s1
Standard InChI Key: RMDFBFHEQMLTOG-JRRPKFOBSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 458.60 | Molecular Weight (Monoisotopic): 458.2781 | AlogP: 3.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 107.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.58 | CX Basic pKa: 7.39 | CX LogP: 3.20 | CX LogD: 2.90 |
| Aromatic Rings: ┄ | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: 2.72 |
| 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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