ID: ALA4175734
Chembl Id: CHEMBL4175734
PubChem CID: 1778961
Max Phase: Preclinical
Molecular Formula: C19H16BrNO5
Molecular Weight: 418.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc2oc(-c3cc(Br)cc4c3OCOC4)c(N)c(=O)c2c1
Standard InChI: InChI=1S/C19H16BrNO5/c1-2-24-12-3-4-15-13(7-12)17(22)16(21)19(26-15)14-6-11(20)5-10-8-23-9-25-18(10)14/h3-7H,2,8-9,21H2,1H3
Standard InChI Key: MXLOXXCYFYZZDX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 418.24 | Molecular Weight (Monoisotopic): 417.0212 | AlogP: 4.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.16 |
| 1. Yang K, Nong K, Gu Q, Dong J, Wang J.. (2018) Discovery of N-hydroxy-3-alkoxybenzamides as direct acid sphingomyelinase inhibitors using a ligand-based pharmacophore model., 151 [PMID:29649738] [10.1016/j.ejmech.2018.03.065] |
| 2. Yang K, Yu J, Nong K, Wang Y, Niu A, Chen W, Dong J, Wang J.. (2020) Discovery of Potent, Selective, and Direct Acid Sphingomyelinase Inhibitors with Antidepressant Activity., 63 (3): [PMID:31944697] [10.1021/acs.jmedchem.9b00739] |
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