| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3235419
Max Phase: Preclinical
Molecular Formula: C21H29N5O4
Molecular Weight: 415.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc1ccccc1)CC(=O)OC
Standard InChI: InChI=1S/C21H29N5O4/c1-22-21(29)18(11-17-12-23-15-24-17)25-19(27)13-26(14-20(28)30-2)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,12,15,18H,6,9-11,13-14H2,1-2H3,(H,22,29)(H,23,24)(H,25,27)/t18-/m0/s1
Standard InChI Key: ZGKUZTBMHBLUOR-SFHVURJKSA-N
Associated Targets(Human)
Insulin-degrading enzyme 806 Activities
Caco-2 12174 Activities
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Associated Targets(non-human)
Plasma 6361 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Insulin-degrading enzyme 20 Activities
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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 |
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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: 415.49 | Molecular Weight (Monoisotopic): 415.2220 | AlogP: 0.29 | #Rotatable Bonds: 12 |
| Polar Surface Area: 116.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.31 | CX Basic pKa: 6.53 | CX LogP: 0.20 | CX LogD: 0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -0.85 |
References
| 1. Charton J, Gauriot M, Guo Q, Hennuyer N, Marechal X, Dumont J, Hamdane M, Pottiez V, Landry V, Sperandio O, Flipo M, Buee L, Staels B, Leroux F, Tang WJ, Deprez B, Deprez-Poulain R.. (2014) Imidazole-derived 2-[N-carbamoylmethyl-alkylamino]acetic acids, substrate-dependent modulators of insulin-degrading enzyme in amyloid-β hydrolysis., 79 [PMID:24735644] [10.1016/j.ejmech.2014.04.009] |
Source
Source(1):