| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793234
Max Phase: Preclinical
Molecular Formula: C25H32FN3O3
Molecular Weight: 441.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)NCC3CCCC3)c2)cc1F
Standard InChI: InChI=1S/C25H32FN3O3/c1-31-24-9-6-19(14-22(24)26)17-27-20-7-8-23(29-10-12-32-13-11-29)21(15-20)25(30)28-16-18-4-2-3-5-18/h6-9,14-15,18,27H,2-5,10-13,16-17H2,1H3,(H,28,30)
Standard InChI Key: RXVNIIWHSRPGTI-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: 441.55 | Molecular Weight (Monoisotopic): 441.2428 | AlogP: 4.20 | #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: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -1.68 |
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):