ID: ALA1096689
Chembl Id: CHEMBL1096689
PubChem CID: 14046926
Max Phase: Preclinical
Molecular Formula: C18H24N2O4
Molecular Weight: 332.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCC[C@H]1CO
Standard InChI: InChI=1S/C18H24N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,15-16,21H,4-5,8-13H2/t15-,16-/m0/s1
Standard InChI Key: LOQZMNRVCPCVIX-HOTGVXAUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 332.40 | Molecular Weight (Monoisotopic): 332.1736 | AlogP: 1.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: -0.58 |
| 1. Lawandi J, Gerber-Lemaire S, Juillerat-Jeanneret L, Moitessier N.. (2010) Inhibitors of prolyl oligopeptidases for the therapy of human diseases: defining diseases and inhibitors., 53 (9): [PMID:20058865] [10.1021/jm901104g] |
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