ID: ALA4457024
Chembl Id: CHEMBL4457024
PubChem CID: 155526242
Max Phase: Preclinical
Molecular Formula: C28H39NO5S2
Molecular Weight: 533.76
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)CCCC[C@@H]3CCSS3)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C28H39NO5S2/c1-19-8-11-23-27(2,22(19)10-9-20-13-16-33-26(20)32)15-12-24(28(23,3)29-18-30)34-25(31)7-5-4-6-21-14-17-35-36-21/h9-10,13,18,21-24H,1,4-8,11-12,14-17H2,2-3H3,(H,29,30)/b10-9+/t21-,22-,23+,24-,27+,28+/m1/s1
Standard InChI Key: OKSJIOXAFDOEPP-AYMALCGGSA-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: 533.76 | Molecular Weight (Monoisotopic): 533.2270 | AlogP: 5.54 | #Rotatable Bonds: 10 |
| Polar Surface Area: 81.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.57 | CX Basic pKa: ┄ | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: ┄ | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: 2.60 |
| 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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