ID: ALA3286789
Chembl Id: CHEMBL3286789
PubChem CID: 118705728
Max Phase: Preclinical
Molecular Formula: C18H21Br2F3N2O6
Molecular Weight: 464.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(Br)cc(/C=C/C(=O)NCCCC[C@@H](N)C(=O)O)cc1Br.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C16H20Br2N2O4.C2HF3O2/c1-24-15-11(17)8-10(9-12(15)18)5-6-14(21)20-7-3-2-4-13(19)16(22)23;3-2(4,5)1(6)7/h5-6,8-9,13H,2-4,7,19H2,1H3,(H,20,21)(H,22,23);(H,6,7)/b6-5+;/t13-;/m1./s1
Standard InChI Key: WULCNQXVXLPHMC-DHQBOWJTSA-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: 464.15 | Molecular Weight (Monoisotopic): 461.9790 | AlogP: 2.93 | #Rotatable Bonds: 9 |
| Polar Surface Area: 101.65 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.27 | CX Basic pKa: 9.53 | CX LogP: 0.59 | CX LogD: 0.58 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.39 | Np Likeness Score: 0.45 |
| 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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