| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4113038
Max Phase: Preclinical
Molecular Formula: C16H16N2O4S
Molecular Weight: 332.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(Nc2ccc3c(c2)CCC3)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C16H16N2O4S/c1-23(21,22)14-7-8-15(16(10-14)18(19)20)17-13-6-5-11-3-2-4-12(11)9-13/h5-10,17H,2-4H2,1H3
Standard InChI Key: LYTZCBPNTRFHFO-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase dimeric NADP-preferring 307 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 332.38 | Molecular Weight (Monoisotopic): 332.0831 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -1.83 |
References
| 1. (2016) Regulators of aldehyde dehydrogenase ALDH3A1 and related therapeutic methods, |
Source
Source(1):