| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3982676
Max Phase: Preclinical
Molecular Formula: C21H18N2O3S
Molecular Weight: 378.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cccc(C#N)c2)cc1C(CC(=O)O)c1ncc(C)s1
Standard InChI: InChI=1S/C21H18N2O3S/c1-13-12-23-21(27-13)18(10-20(24)25)17-9-16(6-7-19(17)26-2)15-5-3-4-14(8-15)11-22/h3-9,12,18H,10H2,1-2H3,(H,24,25)
Standard InChI Key: QXBQAHDTHQKSEC-UHFFFAOYSA-N
Associated Targets(Human)
Lysosomal protective protein 919 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: 378.45 | Molecular Weight (Monoisotopic): 378.1038 | AlogP: 4.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.21 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 2.89 | CX LogP: 3.96 | CX LogD: 1.19 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -0.72 |
References
| 1. (2015) Biaryl-propionic acid derivatives and their use as pharmaceuticals, |
Source
Source(1):