ID: ALA1212977
Chembl Id: CHEMBL1212977
PubChem CID: 23640041
Max Phase: Preclinical
Molecular Formula: C20H10I4O4
Molecular Weight: 821.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(I)=CC(=C(c2ccccc2C(=O)O)C2C=C(I)C(=O)C(I)=C2)C=C1I
Standard InChI: InChI=1S/C20H10I4O4/c21-13-5-9(6-14(22)18(13)25)17(10-7-15(23)19(26)16(24)8-10)11-3-1-2-4-12(11)20(27)28/h1-9H,(H,27,28)
Standard InChI Key: XFVAPPZPLDQBHT-UHFFFAOYSA-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: Small molecule | 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: 821.91 | Molecular Weight (Monoisotopic): 821.6758 | AlogP: 6.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.44 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.69 | CX Basic pKa: ┄ | CX LogP: 6.26 | CX LogD: 2.77 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: 0.13 |
| 1. Feng BY, Toyama BH, Wille H, Colby DW, Collins SR, May BC, Prusiner SB, Weissman J, Shoichet BK.. (2008) Small-molecule aggregates inhibit amyloid polymerization., 4 (3): [PMID:18223646] [10.1038/nchembio.65] |
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