| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4761870
Max Phase: Preclinical
Molecular Formula: C18H15Cl2NO4
Molecular Weight: 380.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCC(=O)OCC(=O)c1ccccc1Cl)Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C18H15Cl2NO4/c19-12-5-7-13(8-6-12)21-17(23)9-10-18(24)25-11-16(22)14-3-1-2-4-15(14)20/h1-8H,9-11H2,(H,21,23)
Standard InChI Key: ZFIXSVVZDYHLPX-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: 380.23 | Molecular Weight (Monoisotopic): 379.0378 | AlogP: 4.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.17 | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.48 |
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):