ID: ALA1088415
Chembl Id: CHEMBL1088415
PubChem CID: 10594169
Max Phase: Preclinical
Molecular Formula: C22H28N2O2
Molecular Weight: 352.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C([C@@H]1C2CCC(CC2)N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1CCCC1
Standard InChI: InChI=1S/C22H28N2O2/c25-21(19-14-18(19)15-6-2-1-3-7-15)24-17-10-8-16(9-11-17)20(24)22(26)23-12-4-5-13-23/h1-3,6-7,16-20H,4-5,8-14H2/t16?,17?,18-,19+,20-/m0/s1
Standard InChI Key: OPGLCXSPDRPQFL-VWAQSERHSA-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: 352.48 | Molecular Weight (Monoisotopic): 352.2151 | AlogP: 3.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -0.37 |
| 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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