ID: ALA1096859
Chembl Id: CHEMBL1096859
PubChem CID: 46889307
Max Phase: Preclinical
Molecular Formula: C18H20N2O5
Molecular Weight: 344.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C18H20N2O5/c21-11-14-7-4-10-19(14)17(23)15-8-9-16(22)20(15)18(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,11,14-15H,4,7-10,12H2/t14-,15-/m0/s1
Standard InChI Key: FBBDNWMDZMLEFA-GJZGRUSLSA-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: 344.37 | Molecular Weight (Monoisotopic): 344.1372 | AlogP: 1.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.02 | CX LogD: 1.02 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.09 |
| 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] |
Source(1):
