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ID: ALA2178961
Max Phase: Preclinical
Molecular Formula: C25H27N5O3
Molecular Weight: 445.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([C@@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1
Standard InChI: InChI=1S/C25H27N5O3/c31-24(28-13-7-8-14-28)23-15-21(30-17-22(26-27-30)20-11-5-2-6-12-20)16-29(23)25(32)33-18-19-9-3-1-4-10-19/h1-6,9-12,17,21,23H,7-8,13-16,18H2/t21-,23-/m0/s1
Standard InChI Key: ZVZDAIZKFBCFER-GMAHTHKFSA-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: 445.52 | Molecular Weight (Monoisotopic): 445.2114 | AlogP: 3.52 | #Rotatable Bonds: 5 |
| 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: | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -1.24 |
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):