ID: ALA5270238
Chembl Id: CHEMBL5270238
Max Phase: Preclinical
Molecular Formula: C18H17Br3O6
Molecular Weight: 569.04
Associated Items:
Canonical SMILES: COC(=O)[C@](O)(c1cc(Br)c(O)c(Br)c1)[C@@H](O)Cc1ccc(OC)c(Br)c1
Standard InChI: InChI=1S/C18H17Br3O6/c1-26-14-4-3-9(5-11(14)19)6-15(22)18(25,17(24)27-2)10-7-12(20)16(23)13(21)8-10/h3-5,7-8,15,22-23,25H,6H2,1-2H3/t15-,18-/m0/s1
Standard InChI Key: RXQXLLOJHNCSIJ-YJBOKZPZSA-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: | 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: 569.04 | Molecular Weight (Monoisotopic): 565.8575 | AlogP: 3.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.71 | CX Basic pKa: ┄ | CX LogP: 4.35 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: 0.33 |
| 1. Prebble DW, Holland DC, Hayton JB, Ferretti F, Jennings LK, Everson J, Xu M, Kiefel MJ, Mellick GD, Carroll AR.. (2023) α-Synuclein Aggregation Inhibitory Procerolides and Diphenylalkanes from the Ascidian Polycarpa procera., 86 (3): [PMID:36787528] [10.1021/acs.jnatprod.2c01140] |
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