| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA116811
Max Phase: Preclinical
Molecular Formula: C14H19ClN2O6S
Molecular Weight: 342.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N[C@@H](CC[S+]([O-])Cc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O
Standard InChI: InChI=1S/C14H18N2O6S.ClH/c15-11(14(20)21)5-6-23(22)8-9-1-3-10(4-2-9)13(19)16-7-12(17)18;/h1-4,11H,5-8,15H2,(H,16,19)(H,17,18)(H,20,21);1H/t11-,23?;/m0./s1
Standard InChI Key: MFFKCBNDMRAEGR-ROLFSHCZSA-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: 342.37 | Molecular Weight (Monoisotopic): 342.0886 | AlogP: -0.45 | #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: 1.63 | CX Basic pKa: 9.11 | CX LogP: -4.28 | CX LogD: -7.58 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.44 | Np Likeness Score: 0.12 |
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):