ID: ALA3286792
Chembl Id: CHEMBL3286792
PubChem CID: 118705730
Max Phase: Preclinical
Molecular Formula: C18H24Br2F6N2O5
Molecular Weight: 394.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNCCc1cc(Br)c(OCCCN(C)C)c(Br)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C14H22Br2N2O.2C2HF3O2/c1-17-6-5-11-9-12(15)14(13(16)10-11)19-8-4-7-18(2)3;2*3-2(4,5)1(6)7/h9-10,17H,4-8H2,1-3H3;2*(H,6,7)
Standard InChI Key: KIRLLVUVZLMMFF-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: 394.15 | Molecular Weight (Monoisotopic): 392.0099 | AlogP: 3.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 24.50 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.07 | CX LogP: 3.28 | CX LogD: -1.08 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -0.11 |
| 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] |
Source(1):
