| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763183
Max Phase: Preclinical
Molecular Formula: C22H28FN3O3
Molecular Weight: 401.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)c1cc(NCc2ccc(OC)c(F)c2)ccc1N1CCOCC1
Standard InChI: InChI=1S/C22H28FN3O3/c1-3-8-24-22(27)18-14-17(5-6-20(18)26-9-11-29-12-10-26)25-15-16-4-7-21(28-2)19(23)13-16/h4-7,13-14,25H,3,8-12,15H2,1-2H3,(H,24,27)
Standard InChI Key: CSFSWPCOMRQQRR-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: 401.48 | Molecular Weight (Monoisotopic): 401.2115 | AlogP: 3.42 | #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: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.94 |
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):