| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA177381
Max Phase: Preclinical
Molecular Formula: C9H17ClN2O5S
Molecular Weight: 264.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N[C@@H](CCSCCC(=O)NCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C9H16N2O5S.ClH/c10-6(9(15)16)1-3-17-4-2-7(12)11-5-8(13)14;/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16);1H/t6-;/m0./s1
Standard InChI Key: CLJBJGFQXCMFCL-RGMNGODLSA-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: 264.30 | Molecular Weight (Monoisotopic): 264.0780 | AlogP: -0.89 | #Rotatable Bonds: 9 |
| Polar Surface Area: 129.72 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.08 | CX Basic pKa: 9.50 | CX LogP: -3.77 | CX LogD: -6.91 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.40 | Np Likeness Score: -0.28 |
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):