| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795280
Max Phase: Preclinical
Molecular Formula: C26H34FN3O3
Molecular Weight: 455.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)NCC3CCCCC3)c2)cc1F
Standard InChI: InChI=1S/C26H34FN3O3/c1-32-25-10-7-20(15-23(25)27)18-28-21-8-9-24(30-11-13-33-14-12-30)22(16-21)26(31)29-17-19-5-3-2-4-6-19/h7-10,15-16,19,28H,2-6,11-14,17-18H2,1H3,(H,29,31)
Standard InChI Key: GOEGQEWNYKJUHV-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: 455.57 | Molecular Weight (Monoisotopic): 455.2584 | AlogP: 4.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 62.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.86 | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.61 | Np Likeness Score: -1.64 |
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):