| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3985962
Max Phase: Preclinical
Molecular Formula: C22H23ClN2O4
Molecular Weight: 414.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(C)C)cc1-c1cc(Cl)cc(C(CC(=O)O)c2nnc(C)o2)c1
Standard InChI: InChI=1S/C22H23ClN2O4/c1-12(2)14-5-6-20(28-4)18(10-14)15-7-16(9-17(23)8-15)19(11-21(26)27)22-25-24-13(3)29-22/h5-10,12,19H,11H2,1-4H3,(H,26,27)
Standard InChI Key: SNDAWRAAJUGCGL-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: 414.89 | Molecular Weight (Monoisotopic): 414.1346 | AlogP: 5.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.45 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.31 | CX Basic pKa: | CX LogP: 4.04 | CX LogD: 1.09 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -0.62 |
References
| 1. (2015) Biaryl-propionic acid derivatives and their use as pharmaceuticals, |
Source
Source(1):