ID: ALA4797340
Chembl Id: CHEMBL4797340
PubChem CID: 162675519
Max Phase: Preclinical
Molecular Formula: C19H34O3
Molecular Weight: 310.48
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)CCC[C@@H]1[C@@H](C)CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
Standard InChI: InChI=1S/C19H34O3/c1-13-8-9-16-18(3,15(13)7-5-6-14(2)21)11-10-17(22)19(16,4)12-20/h13,15-17,20,22H,5-12H2,1-4H3/t13-,15+,16-,17+,18-,19-/m0/s1
Standard InChI Key: COXSPHWXIKSPOQ-GGURZLOHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 310.48 | Molecular Weight (Monoisotopic): 310.2508 | AlogP: 3.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: 2.68 |
| 1. Tran QTN,Tan DWS,Wong WSF,Chai CLL. (2020) From irreversible to reversible covalent inhibitors: Harnessing the andrographolide scaffold for anti-inflammatory action., 204 [PMID:32712435] [10.1016/j.ejmech.2020.112481] |
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