| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA6267
Max Phase: Preclinical
Molecular Formula: C11H14ClN3O6
Molecular Weight: 283.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H](N)COC(=O)Nc1ccc([N+](=O)[O-])cc1.Cl
Standard InChI: InChI=1S/C11H13N3O6.ClH/c1-19-10(15)9(12)6-20-11(16)13-7-2-4-8(5-3-7)14(17)18;/h2-5,9H,6,12H2,1H3,(H,13,16);1H/t9-;/m0./s1
Standard InChI Key: XXDDRLCOWXFJBD-FVGYRXGTSA-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: 283.24 | Molecular Weight (Monoisotopic): 283.0804 | AlogP: 0.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 133.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 6.49 | CX LogP: 0.81 | CX LogD: 0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.46 | Np Likeness Score: -0.99 |
References
| 1. Lherbet C, Morin M, Castonguay R, Keillor JW.. (2003) Synthesis of aza and oxaglutamyl-p-nitroanilide derivatives and their kinetic studies with gamma-glutamyltranspeptidase., 13 (6): [PMID:12643897] [10.1016/s0960-894x(03)00083-0] |
Source
Source(1):