ID: ALA3286790
Chembl Id: CHEMBL3286790
PubChem CID: 90680650
Max Phase: Preclinical
Molecular Formula: C15H18BrNO4
Molecular Weight: 356.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C/C(=O)NCCCCC(=O)O)cc1Br
Standard InChI: InChI=1S/C15H18BrNO4/c1-21-13-7-5-11(10-12(13)16)6-8-14(18)17-9-3-2-4-15(19)20/h5-8,10H,2-4,9H2,1H3,(H,17,18)(H,19,20)/b8-6+
Standard InChI Key: MYLDQRMKMYARSW-SOFGYWHQSA-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: 356.22 | Molecular Weight (Monoisotopic): 355.0419 | AlogP: 2.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.44 | CX Basic pKa: | CX LogP: 2.61 | CX LogD: -0.24 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: 0.01 |
| 1. Tian LW, Feng Y, Shimizu Y, Pfeifer T, Wellington C, Hooper JN, Quinn RJ.. (2014) Aplysinellamides A-C, bromotyrosine-derived metabolites from an Australian Aplysinella sp. marine sponge., 77 (5): [PMID:24758268] [10.1021/np500119e] |
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