| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2374471
Max Phase: Preclinical
Molecular Formula: C17H18N2O4S
Molecular Weight: 346.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=[S+]([O-])(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1
Standard InChI: InChI=1S/C17H18N2O4S/c18-24(23,14-9-5-2-6-10-14)12-16(20)19-15(17(21)22)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H3-,18,19,20,21,22,23)/t15-,24?/m0/s1
Standard InChI Key: HSBAHSOAKORZMA-FZADBTJQSA-N
Associated Targets(Human)
Granzyme K 19 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: 346.41 | Molecular Weight (Monoisotopic): 346.0987 | AlogP: 1.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.31 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.60 | CX Basic pKa: 3.01 | CX LogP: 1.33 | CX LogD: -1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -0.09 |
References
| 1. Bolm C, Müller D, Dalhoff C, Hackenberger CP, Weinhold E.. (2003) The stability of pseudopeptides bearing sulfoximines as chiral backbone modifying element towards proteinase K., 13 (19): [PMID:12951094] [10.1016/s0960-894x(03)00697-8] |
Source
Source(1):