| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2418796
Max Phase: Preclinical
Molecular Formula: C16H13N5O
Molecular Weight: 291.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CNc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
Standard InChI: InChI=1S/C16H13N5O/c1-2-4-11(5-3-1)9-17-16-21-20-15(22-16)12-6-7-13-14(8-12)19-10-18-13/h1-8,10H,9H2,(H,17,21)(H,18,19)
Standard InChI Key: NQCVSGHINWXZTR-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: 291.31 | Molecular Weight (Monoisotopic): 291.1120 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.64 | CX Basic pKa: 5.47 | CX LogP: 2.15 | CX LogD: 2.14 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.60 | Np Likeness Score: -1.58 |
References
| 1. Ramsbeck D, Buchholz M, Koch B, Böhme L, Hoffmann T, Demuth HU, Heiser U.. (2013) Structure-activity relationships of benzimidazole-based glutaminyl cyclase inhibitors featuring a heteroaryl scaffold., 56 (17): [PMID:23886302] [10.1021/jm4001709] |
| 2. (2015) Inhibitors of glutaminyl cyclase, |
Source
Source(2):