| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3639483
Max Phase: Preclinical
Molecular Formula: C18H25N5O5
Molecular Weight: 391.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N/C(=C/[N+](=O)[O-])NCCCn2cnc(C)c2)cc(OC)c1OC
Standard InChI: InChI=1S/C18H25N5O5/c1-13-10-22(12-20-13)7-5-6-19-17(11-23(24)25)21-14-8-15(26-2)18(28-4)16(9-14)27-3/h8-12,19,21H,5-7H2,1-4H3/b17-11+
Standard InChI Key: QXWLNJOMXZMNTB-GZTJUZNOSA-N
Associated Targets(Human)
Glutaminyl-peptide cyclotransferase-like protein 114 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: 391.43 | Molecular Weight (Monoisotopic): 391.1856 | AlogP: 2.38 | #Rotatable Bonds: 11 |
| Polar Surface Area: 112.71 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.96 | CX Basic pKa: 6.39 | CX LogP: 1.08 | CX LogD: 1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: -0.82 |
References
| 1. (2014) Inhibitors of glutaminyl cyclase, |
Source
Source(1):