| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3944986
Max Phase: Preclinical
Molecular Formula: C15H11N5OS
Molecular Weight: 309.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CSc2nnc(-c3ccc4[nH]cnc4c3)o2)nc1
Standard InChI: InChI=1S/C15H11N5OS/c1-2-6-16-11(3-1)8-22-15-20-19-14(21-15)10-4-5-12-13(7-10)18-9-17-12/h1-7,9H,8H2,(H,17,18)
Standard InChI Key: IKEFLJSFEMPGQF-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: 309.35 | Molecular Weight (Monoisotopic): 309.0684 | AlogP: 3.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 5.49 | CX LogP: 1.86 | CX LogD: 1.85 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: -2.42 |
References
| 1. (2015) Inhibitors of glutaminyl cyclase, |
Source
Source(1):