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ID: ALA5273104
Max Phase: Preclinical
Molecular Formula: C23H32N6O
Molecular Weight: 408.55
Associated Items:
Representations
Canonical SMILES: Cc1nn(C)c2ccc(N(C(=O)NCCCn3cncc3C)C3CCCCC3)cc12
Standard InChI: InChI=1S/C23H32N6O/c1-17-15-24-16-28(17)13-7-12-25-23(30)29(19-8-5-4-6-9-19)20-10-11-22-21(14-20)18(2)26-27(22)3/h10-11,14-16,19H,4-9,12-13H2,1-3H3,(H,25,30)
Standard InChI Key: VPJVEARSRKGSRM-UHFFFAOYSA-N
Associated Targets(Human)
Glutaminyl-peptide cyclotransferase 1121 Activities
HERG 29587 Activities
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Associated Targets(non-human)
HT-22 3261 Activities
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Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 408.55 | Molecular Weight (Monoisotopic): 408.2638 | AlogP: 4.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.33 | CX LogP: 2.51 | CX LogD: 2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -1.70 |
References
| 1. Van Manh N, Hoang VH, Ngo VTH, Kang S, Jeong JJ, Ha HJ, Kim H, Kim YH, Ann J, Lee J.. (2022) Discovery of potent indazole-based human glutaminyl cyclase (QC) inhibitors as Anti-Alzheimer's disease agents., 244 [PMID:36265279] [10.1016/j.ejmech.2022.114837] |
Source
Source(1):