| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA390838
Max Phase: Preclinical
Molecular Formula: C20H25N3O2
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2c1
Standard InChI: InChI=1S/C20H25N3O2/c1-13(2)18(21)20(25)23-11-5-8-17(23)19(24)22-16-10-9-14-6-3-4-7-15(14)12-16/h3-4,6-7,9-10,12-13,17-18H,5,8,11,21H2,1-2H3,(H,22,24)/t17-,18-/m0/s1
Standard InChI Key: OAFAETVFQDDTNR-ROUUACIJSA-N
Associated Targets(non-human)
Tripeptidyl aminopeptidase 141 Activities
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: 339.44 | Molecular Weight (Monoisotopic): 339.1947 | AlogP: 2.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 8.21 | CX LogP: 2.47 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.90 | Np Likeness Score: -0.98 |
References
| 1. Ganellin CR, Bishop PB, Bambal RB, Chan SM, Leblond B, Moore AN, Zhao L, Bourgeat P, Rose C, Vargas F, Schwartz JC.. (2005) Inhibitors of tripeptidyl peptidase II. 3. Derivation of butabindide by successive structure optimizations leading to a potential general approach to designing exopeptidase inhibitors., 48 (23): [PMID:16279793] [10.1021/jm0500830] |
Source
Source(1):