ID: ALA1088705
Chembl Id: CHEMBL1088705
PubChem CID: 46889302
Max Phase: Preclinical
Molecular Formula: C20H28N2O4
Molecular Weight: 360.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
Standard InChI: InChI=1S/C20H28N2O4/c1-14(2)18(19(24)22-13-7-11-16(22)20(25)26)21-17(23)12-6-10-15-8-4-3-5-9-15/h3-5,8-9,14,16,18H,6-7,10-13H2,1-2H3,(H,21,23)(H,25,26)/t16-,18-/m0/s1
Standard InChI Key: HOBVZMQAUGVFAM-WMZOPIPTSA-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: 360.45 | Molecular Weight (Monoisotopic): 360.2049 | AlogP: 2.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.71 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.94 | CX Basic pKa: ┄ | CX LogP: 2.59 | CX LogD: -0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.36 |
| 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):
