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ID: ALA2178979
Max Phase: Preclinical
Molecular Formula: C19H23N5O3
Molecular Weight: 369.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([C@@H]1C[C@H](n2ccnn2)CN1C(=O)OCc1ccccc1)N1CCCC1
Standard InChI: InChI=1S/C19H23N5O3/c25-18(22-9-4-5-10-22)17-12-16(24-11-8-20-21-24)13-23(17)19(26)27-14-15-6-2-1-3-7-15/h1-3,6-8,11,16-17H,4-5,9-10,12-14H2/t16-,17-/m0/s1
Standard InChI Key: OLDLWKNPJIIOPY-IRXDYDNUSA-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
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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: 369.43 | Molecular Weight (Monoisotopic): 369.1801 | AlogP: 1.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.75 | CX LogP: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -1.15 |
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):