| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3974413
Max Phase: Preclinical
Molecular Formula: C19H18N4O4S
Molecular Weight: 398.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CSc2nnc(-c3ccc4[nH]cnc4c3)o2)cc(OC)c1OC
Standard InChI: InChI=1S/C19H18N4O4S/c1-24-15-6-11(7-16(25-2)17(15)26-3)9-28-19-23-22-18(27-19)12-4-5-13-14(8-12)21-10-20-13/h4-8,10H,9H2,1-3H3,(H,20,21)
Standard InChI Key: ZEBAAKBVUHUKBW-UHFFFAOYSA-N
Associated Targets(Human)
Glutaminyl-peptide cyclotransferase 1121 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: 398.44 | Molecular Weight (Monoisotopic): 398.1049 | AlogP: 3.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 5.46 | CX LogP: 2.73 | CX LogD: 2.72 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.39 |
References
| 1. (2015) Inhibitors of glutaminyl cyclase, |
Source
Source(1):