| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785463
Max Phase: Preclinical
Molecular Formula: C23H26FN3O4
Molecular Weight: 427.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(C(=O)NCC3CC3)c2)cc1F
Standard InChI: InChI=1S/C23H26FN3O4/c1-30-21-7-4-16(12-19(21)24)22(28)26-17-5-6-20(27-8-10-31-11-9-27)18(13-17)23(29)25-14-15-2-3-15/h4-7,12-13,15H,2-3,8-11,14H2,1H3,(H,25,29)(H,26,28)
Standard InChI Key: YXHFKHRKBBPXPU-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: 427.48 | Molecular Weight (Monoisotopic): 427.1907 | AlogP: 3.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.36 | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.71 | Np Likeness Score: -1.88 |
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):