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ID: ALA5279792
Max Phase: Preclinical
Molecular Formula: C22H30N6O
Molecular Weight: 394.52
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2ccc(N(C(=O)NCCCn3cncc3C)C3CCCCC3)cc12
Standard InChI: InChI=1S/C22H30N6O/c1-16-14-23-15-27(16)12-6-11-24-22(29)28(18-7-4-3-5-8-18)19-9-10-21-20(13-19)17(2)25-26-21/h9-10,13-15,18H,3-8,11-12H2,1-2H3,(H,24,29)(H,25,26)
Standard InChI Key: HGYQANKAGDNHPU-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: 394.52 | Molecular Weight (Monoisotopic): 394.2481 | AlogP: 4.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.33 | CX LogP: 2.39 | CX LogD: 2.20 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.68 |
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):