| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4107656
Max Phase: Preclinical
Molecular Formula: C18H24N4O4S
Molecular Weight: 392.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Nc1cccc(Nc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])c1
Standard InChI: InChI=1S/C18H24N4O4S/c1-12(2)19-14-6-5-7-15(10-14)20-17-9-8-16(11-18(17)22(23)24)27(25,26)21-13(3)4/h5-13,19-21H,1-4H3
Standard InChI Key: HTISCZFVKHVEDO-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: 392.48 | Molecular Weight (Monoisotopic): 392.1518 | AlogP: 3.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.05 | CX Basic pKa: 5.19 | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: -1.89 |
References
| 1. (2016) Regulators of aldehyde dehydrogenase ALDH3A1 and related therapeutic methods, |
Source
Source(1):