ID: ALA3236271
Chembl Id: CHEMBL3236271
PubChem CID: 15227879
Max Phase: Preclinical
Molecular Formula: C20H29N3O2
Molecular Weight: 343.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [11CH3]Nc1ccc(CCCC(=O)N2CCC[C@H]2C(=O)N2CCCC2)cc1
Standard InChI: InChI=1S/C20H29N3O2/c1-21-17-11-9-16(10-12-17)6-4-8-19(24)23-15-5-7-18(23)20(25)22-13-2-3-14-22/h9-12,18,21H,2-8,13-15H2,1H3/t18-/m0/s1/i1-1
Standard InChI Key: VPEGDNXHMCYFIU-JSAIGSKTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 343.47 | Molecular Weight (Monoisotopic): 343.2260 | AlogP: 2.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.65 | CX LogP: 1.76 | CX LogD: 1.75 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -0.94 |
| 1. Kallinen A, Todorov B, Kallionpää R, Bäck S, Sarparanta M, Raki M, García-Horsman JA, Bergström KA, Wallén EA, Männistö PT, Airaksinen AJ.. (2014) Synthesis and biological evaluation of novel (123)I-labeled 4-(4-iodophenyl)butanoyl-L-prolyl-(2S)-pyrrolidines for imaging prolyl oligopeptidase in vivo., 79 [PMID:24763264] [10.1016/j.ejmech.2014.04.014] |
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