ID: ALA3286794
Chembl Id: CHEMBL3286794
PubChem CID: 90680655
Max Phase: Preclinical
Molecular Formula: C15H19BrF3NO5
Molecular Weight: 317.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CC(C(=O)O)[N+](C)(C)C)cc1Br.O=C([O-])C(F)(F)F
Standard InChI: InChI=1S/C13H18BrNO3.C2HF3O2/c1-15(2,3)11(13(16)17)8-9-5-6-12(18-4)10(14)7-9;3-2(4,5)1(6)7/h5-7,11H,8H2,1-4H3;(H,6,7)
Standard InChI Key: SZGBGLOOKCLDNF-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: 317.20 | Molecular Weight (Monoisotopic): 316.0543 | AlogP: 2.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.42 | CX Basic pKa: | CX LogP: -1.66 | CX LogD: -0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.85 | Np Likeness Score: 0.81 |
| 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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