| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2179408
Max Phase: Preclinical
Molecular Formula: C25H34N6O5
Molecular Weight: 498.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1
Standard InChI: InChI=1S/C25H34N6O5/c1-25(2,3)36-23(33)26-14-19-15-31(28-27-19)20-13-21(22(32)29-11-7-8-12-29)30(16-20)24(34)35-17-18-9-5-4-6-10-18/h4-6,9-10,15,20-21H,7-8,11-14,16-17H2,1-3H3,(H,26,33)/t20-,21-/m0/s1
Standard InChI Key: LWHMUBUYHQTDMK-SFTDATJTSA-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: 498.58 | Molecular Weight (Monoisotopic): 498.2591 | AlogP: 2.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 118.89 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.25 | CX Basic pKa: 0.15 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.65 | Np Likeness Score: -1.37 |
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):