| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3947463
Max Phase: Preclinical
Molecular Formula: C21H22N4OS
Molecular Weight: 378.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C)c(C)c(CSc2nnc(-c3ccc4[nH]cnc4c3)o2)c(C)c1C
Standard InChI: InChI=1S/C21H22N4OS/c1-11-12(2)14(4)17(15(5)13(11)3)9-27-21-25-24-20(26-21)16-6-7-18-19(8-16)23-10-22-18/h6-8,10H,9H2,1-5H3,(H,22,23)
Standard InChI Key: PZVAGOKIZRUOHD-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: 378.50 | Molecular Weight (Monoisotopic): 378.1514 | AlogP: 5.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 5.46 | CX LogP: 5.77 | CX LogD: 5.76 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -1.52 |
References
| 1. (2015) Inhibitors of glutaminyl cyclase, |
Source
Source(1):