| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785151
Max Phase: Preclinical
Molecular Formula: C15H12ClNO4
Molecular Weight: 305.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl
Standard InChI: InChI=1S/C15H12ClNO4/c16-12-3-2-10(6-11(12)15(18)19)17-7-9-1-4-13-14(5-9)21-8-20-13/h1-6,17H,7-8H2,(H,18,19)
Standard InChI Key: BMIYEVAGCCWWIP-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: 305.72 | Molecular Weight (Monoisotopic): 305.0455 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.79 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.98 | CX Basic pKa: 4.07 | CX LogP: 2.44 | CX LogD: -0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: -1.01 |
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):