ID: ALA3286793
Chembl Id: CHEMBL3286793
PubChem CID: 118705731
Max Phase: Preclinical
Molecular Formula: C12H14Br2F3NO3
Molecular Weight: 323.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCc1cc(Br)c(O)c(Br)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C10H13Br2NO.C2HF3O2/c1-13(2)4-3-7-5-8(11)10(14)9(12)6-7;3-2(4,5)1(6)7/h5-6,14H,3-4H2,1-2H3;(H,6,7)
Standard InChI Key: LJPPVQQERCRCQP-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: 323.03 | Molecular Weight (Monoisotopic): 320.9364 | AlogP: 3.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.86 | CX Basic pKa: 9.24 | CX LogP: 2.11 | CX LogD: 2.04 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.92 | Np Likeness Score: 0.10 |
| 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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