| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1627231
Max Phase: Preclinical
Molecular Formula: C26H27N3O5S
Molecular Weight: 493.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](Cc1ccccc1)C(=O)N=[S+]([O-])(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1
Standard InChI: InChI=1S/C26H27N3O5S/c27-22(16-19-10-4-1-5-11-19)25(31)29-35(34,21-14-8-3-9-15-21)18-24(30)28-23(26(32)33)17-20-12-6-2-7-13-20/h1-15,22-23H,16-18,27H2,(H2-,28,29,30,31,32,33,34)/t22-,23-,35?/m0/s1
Standard InChI Key: OLPRMJRYZXNPEO-WNKICUABSA-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: 493.59 | Molecular Weight (Monoisotopic): 493.1671 | AlogP: 2.42 | #Rotatable Bonds: 10 |
| Polar Surface Area: 144.91 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.98 | CX Basic pKa: 6.45 | CX LogP: 0.46 | CX LogD: -0.35 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -0.05 |
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):