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ID: ALA5276913
Max Phase: Preclinical
Molecular Formula: C24H27FN6O
Molecular Weight: 434.52
Associated Items:
Representations
Canonical SMILES: Cc1cncn1CCCNC(=O)N(Cc1ccc(F)cc1)c1ccc2c(C)n(C)nc2c1
Standard InChI: InChI=1S/C24H27FN6O/c1-17-14-26-16-30(17)12-4-11-27-24(32)31(15-19-5-7-20(25)8-6-19)21-9-10-22-18(2)29(3)28-23(22)13-21/h5-10,13-14,16H,4,11-12,15H2,1-3H3,(H,27,32)
Standard InChI Key: NVGLRRCLKNZCCB-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: 434.52 | Molecular Weight (Monoisotopic): 434.2230 | AlogP: 4.33 | #Rotatable Bonds: 7 |
| 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: 3.00 | CX LogD: 2.82 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.84 |
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):