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ID: ALA2178977
Max Phase: Preclinical
Molecular Formula: C17H21N5O3
Molecular Weight: 343.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=N[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)OCc2ccccc2)C1
Standard InChI: InChI=1S/C17H21N5O3/c18-20-19-14-10-15(16(23)21-8-4-5-9-21)22(11-14)17(24)25-12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m0/s1
Standard InChI Key: CRXCLWPNSBSEQL-GJZGRUSLSA-N
Associated Targets(Human)
Dipeptidyl peptidase II 2000 Activities
Dipeptidyl peptidase IV 7109 Activities
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Associated Targets(non-human)
Seprase 241 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Prolyl endopeptidase 246 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: 343.39 | Molecular Weight (Monoisotopic): 343.1644 | AlogP: 2.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.58 | CX LogD: 1.46 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -0.56 |
References
| 1. Van der Veken P, Fülöp V, Rea D, Gerard M, Van Elzen R, Joossens J, Cheng JD, Baekelandt V, De Meester I, Lambeir AM, Augustyns K.. (2012) P2-substituted N-acylprolylpyrrolidine inhibitors of prolyl oligopeptidase: biochemical evaluation, binding mode determination, and assessment in a cellular model of synucleinopathy., 55 (22): [PMID:23121075] [10.1021/jm301060g] |
Source
Source(1):