| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA116299
Max Phase: Preclinical
Molecular Formula: C9H17ClN2O6S
Molecular Weight: 280.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NC(CC[S+]([O-])CCC(=O)NCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C9H16N2O6S.ClH/c10-6(9(15)16)1-3-18(17)4-2-7(12)11-5-8(13)14;/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16);1H
Standard InChI Key: GXASIFYPGHJNIG-UHFFFAOYSA-N
Associated Targets(non-human)
Ggt1 Gamma-glutamyltranspeptidase 1 (36 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: 280.30 | Molecular Weight (Monoisotopic): 280.0729 | AlogP: -1.87 | #Rotatable Bonds: 9 |
| Polar Surface Area: 152.78 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.60 | CX Basic pKa: 9.11 | CX LogP: -5.93 | CX LogD: -9.22 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.36 | Np Likeness Score: 0.38 |
References
| 1. Lherbet C, Gravel C, Keillor JW.. (2004) Synthesis of S-alkyl L-homocysteine analogues of glutathione and their kinetic studies with gamma-glutamyl transpeptidase., 14 (13): [PMID:15177451] [10.1016/j.bmcl.2004.04.072] |
Source
Source(1):