| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2179406
Max Phase: Preclinical
Molecular Formula: C24H31N5O2
Molecular Weight: 421.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([C@@H]1C[C@H](n2cc(C3CC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
Standard InChI: InChI=1S/C24H31N5O2/c30-23(10-6-9-18-7-2-1-3-8-18)28-16-20(29-17-21(25-26-29)19-11-12-19)15-22(28)24(31)27-13-4-5-14-27/h1-3,7-8,17,19-20,22H,4-6,9-16H2/t20-,22-/m0/s1
Standard InChI Key: VBMSSHPBPUWMQA-UNMCSNQZSA-N
Associated Targets(Human)
Dipeptidyl peptidase II 2000 Activities
Dipeptidyl peptidase IV 7109 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Seprase 241 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Prolyl endopeptidase 246 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 421.55 | Molecular Weight (Monoisotopic): 421.2478 | AlogP: 2.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.49 | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -1.23 |
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):