| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2004086
Max Phase: Preclinical
Molecular Formula: C16H17NO3S
Molecular Weight: 303.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC(CCc1ccccc1)NC(=O)c1cccs1
Standard InChI: InChI=1S/C16H17NO3S/c18-15(19)11-13(9-8-12-5-2-1-3-6-12)17-16(20)14-7-4-10-21-14/h1-7,10,13H,8-9,11H2,(H,17,20)(H,18,19)
Standard InChI Key: GBVZOLKVGSVHCC-UHFFFAOYSA-N
Associated Targets(Human)
Apoptotic protease-activating factor 1 1188 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: 303.38 | Molecular Weight (Monoisotopic): 303.0929 | AlogP: 2.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.65 | CX Basic pKa: | CX LogP: 3.19 | CX LogD: 0.51 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -0.69 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):