| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4539103
Max Phase: Preclinical
Molecular Formula: C22H16BrN3O4
Molecular Weight: 466.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NO)c1cccc(OCc2ccc(-c3noc(-c4ccc(Br)cc4)n3)cc2)c1
Standard InChI: InChI=1S/C22H16BrN3O4/c23-18-10-8-16(9-11-18)22-24-20(26-30-22)15-6-4-14(5-7-15)13-29-19-3-1-2-17(12-19)21(27)25-28/h1-12,28H,13H2,(H,25,27)
Standard InChI Key: KGTTXVSMTXIXPY-UHFFFAOYSA-N
Associated Targets(Human)
Sphingomyelin phosphodiesterase 13561 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 466.29 | Molecular Weight (Monoisotopic): 465.0324 | AlogP: 4.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.99 | CX Basic pKa: | CX LogP: 5.15 | CX LogD: 5.14 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.31 | Np Likeness Score: -1.46 |
References
| 1. 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] |
Source
Source(1):