ID: ALA3286791
Chembl Id: CHEMBL3286791
PubChem CID: 118705729
Max Phase: Preclinical
Molecular Formula: C19H26Br2F6N2O6
Molecular Weight: 425.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCOc1c(Br)cc(CC[N+](C)(C)O)cc1Br.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
Standard InChI: InChI=1S/C15H25Br2N2O2.2C2HF3O2/c1-18(2)7-5-9-21-15-13(16)10-12(11-14(15)17)6-8-19(3,4)20;2*3-2(4,5)1(6)7/h10-11,20H,5-9H2,1-4H3;2*(H,6,7)/q+1;;/p-1
Standard InChI Key: CPJPCCIATXTHPV-UHFFFAOYSA-M
| 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: 425.19 | Molecular Weight (Monoisotopic): 423.0277 | AlogP: 3.55 | #Rotatable Bonds: 8 |
| Polar Surface Area: 32.70 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 2.45 | CX LogD: 0.68 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.39 | Np Likeness Score: 0.41 |
| 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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