| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791263
Max Phase: Preclinical
Molecular Formula: C14H11Cl2NO2
Molecular Weight: 296.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1ccc(NCc2ccc3c(c2)OCO3)cc1Cl
Standard InChI: InChI=1S/C14H11Cl2NO2/c15-11-3-2-10(6-12(11)16)17-7-9-1-4-13-14(5-9)19-8-18-13/h1-6,17H,7-8H2
Standard InChI Key: KVHYYTUTMKSECZ-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: 296.15 | Molecular Weight (Monoisotopic): 295.0167 | AlogP: 4.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.23 | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.91 | Np Likeness Score: -1.14 |
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):