| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4778996
Max Phase: Preclinical
Molecular Formula: C24H30FN3O3
Molecular Weight: 427.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(C)c2ccc(N3CCOCC3)c(C(=O)NCC3CC3)c2)cc1F
Standard InChI: InChI=1S/C24H30FN3O3/c1-27(16-18-5-8-23(30-2)21(25)13-18)19-6-7-22(28-9-11-31-12-10-28)20(14-19)24(29)26-15-17-3-4-17/h5-8,13-14,17H,3-4,9-12,15-16H2,1-2H3,(H,26,29)
Standard InChI Key: ZQFXCJRKGCRWLJ-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 509 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: 427.52 | Molecular Weight (Monoisotopic): 427.2271 | AlogP: 3.45 | #Rotatable Bonds: 8 |
| Polar Surface Area: 54.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.82 | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: -1.82 |
References
| 1. Tian W,Guo J,Zhang Q,Fang S,Zhou R,Hu J,Wang M,Zhang Y,Guo JM,Chen Z,Zhu J,Zheng C. (2021) The discovery of novel small molecule allosteric activators of aldehyde dehydrogenase 2., 212 [PMID:33383258] [10.1016/j.ejmech.2020.113119] |
Source
Source(1):