ID: ALA5268436
Chembl Id: CHEMBL5268436
Max Phase: Preclinical
Molecular Formula: C9H10BrNO2
Molecular Weight: 244.09
Associated Items:
Canonical SMILES: COc1ccc(CC(N)=O)cc1Br
Standard InChI: InChI=1S/C9H10BrNO2/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H2,11,12)
Standard InChI Key: KRMGNVLPKMYKTO-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: | 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: 244.09 | Molecular Weight (Monoisotopic): 242.9895 | AlogP: 1.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.32 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.88 | Np Likeness Score: -0.54 |
| 1. Prebble DW, Holland DC, Hayton JB, Ferretti F, Jennings LK, Everson J, Xu M, Kiefel MJ, Mellick GD, Carroll AR.. (2023) α-Synuclein Aggregation Inhibitory Procerolides and Diphenylalkanes from the Ascidian Polycarpa procera., 86 (3): [PMID:36787528] [10.1021/acs.jnatprod.2c01140] |
Source(1):
