ID: ALA3236270
Chembl Id: CHEMBL3236270
PubChem CID: 90654963
Max Phase: Preclinical
Molecular Formula: C23H34N2O2S
Molecular Weight: 402.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1ccc(C(=O)c2ccco2)c(SCCCCCCCCN(C)[11CH3])n1
Standard InChI: InChI=1S/C23H34N2O2S/c1-18(2)20-14-13-19(22(26)21-12-11-16-27-21)23(24-20)28-17-10-8-6-5-7-9-15-25(3)4/h11-14,16,18H,5-10,15,17H2,1-4H3/i3-1
Standard InChI Key: SMSADWUAETZEMG-KTXUZGJCSA-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: 402.60 | Molecular Weight (Monoisotopic): 402.2341 | AlogP: 6.02 | #Rotatable Bonds: 13 |
| Polar Surface Area: 46.34 | Molecular Species: BASE | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.79 | CX LogP: 6.14 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.23 | Np Likeness Score: -0.98 |
| 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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