| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3969169
Max Phase: Preclinical
Molecular Formula: C19H18N4OS
Molecular Weight: 350.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(CSc2nnc(-c3ccc4[nH]cnc4c3)o2)c(C)c1
Standard InChI: InChI=1S/C19H18N4OS/c1-11-6-12(2)15(13(3)7-11)9-25-19-23-22-18(24-19)14-4-5-16-17(8-14)21-10-20-16/h4-8,10H,9H2,1-3H3,(H,20,21)
Standard InChI Key: XNOPKQTWKSEJQC-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: 350.45 | Molecular Weight (Monoisotopic): 350.1201 | AlogP: 4.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 5.46 | CX LogP: 4.74 | CX LogD: 4.73 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.75 |
References
| 1. (2015) Inhibitors of glutaminyl cyclase, |
Source
Source(1):