| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3985732
Max Phase: Preclinical
Molecular Formula: C22H23NO3S
Molecular Weight: 381.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc(C)cc2C)cc1C(CC(=O)O)c1ncc(C)s1
Standard InChI: InChI=1S/C22H23NO3S/c1-13-5-7-17(14(2)9-13)16-6-8-20(26-4)18(10-16)19(11-21(24)25)22-23-12-15(3)27-22/h5-10,12,19H,11H2,1-4H3,(H,24,25)
Standard InChI Key: CBSPSPXYVOURFO-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: 381.50 | Molecular Weight (Monoisotopic): 381.1399 | AlogP: 5.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.42 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.73 | CX Basic pKa: 2.94 | CX LogP: 5.30 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -0.42 |
References
| 1. (2015) Biaryl-propionic acid derivatives and their use as pharmaceuticals, |
Source
Source(1):