| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4776275
Max Phase: Preclinical
Molecular Formula: C23H30FN3O3
Molecular Weight: 415.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)NCC(C)C)c2)cc1F
Standard InChI: InChI=1S/C23H30FN3O3/c1-16(2)14-26-23(28)19-13-18(5-6-21(19)27-8-10-30-11-9-27)25-15-17-4-7-22(29-3)20(24)12-17/h4-7,12-13,16,25H,8-11,14-15H2,1-3H3,(H,26,28)
Standard InChI Key: YGHHGNHBARDIRP-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: 415.51 | Molecular Weight (Monoisotopic): 415.2271 | AlogP: 3.67 | #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: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: -1.75 |
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):