| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4764975
Max Phase: Preclinical
Molecular Formula: C23H29F2N3O3
Molecular Weight: 433.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)NCC(C)(C)F)c2)cc1F
Standard InChI: InChI=1S/C23H29F2N3O3/c1-23(2,25)15-27-22(29)18-13-17(5-6-20(18)28-8-10-31-11-9-28)26-14-16-4-7-21(30-3)19(24)12-16/h4-7,12-13,26H,8-11,14-15H2,1-3H3,(H,27,29)
Standard InChI Key: IHGCHMYZMFKMFG-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: 433.50 | Molecular Weight (Monoisotopic): 433.2177 | AlogP: 3.76 | #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: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.66 | Np Likeness Score: -1.77 |
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):