ID: ALA1087605
Chembl Id: CHEMBL1087605
PubChem CID: 22850474
Max Phase: Preclinical
Molecular Formula: C23H28N2O2
Molecular Weight: 364.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1C=CCC1
Standard InChI: InChI=1S/C23H28N2O2/c26-22(19-15-18(19)16-8-2-1-3-9-16)25-20-11-5-4-10-17(20)14-21(25)23(27)24-12-6-7-13-24/h1-3,6,8-9,12,17-21H,4-5,7,10-11,13-15H2/t17-,18-,19+,20-,21-/m0/s1
Standard InChI Key: CAVWQUMKHKUJAO-WHZJULEDSA-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: 364.49 | Molecular Weight (Monoisotopic): 364.2151 | AlogP: 3.70 | #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: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: 0.14 |
| 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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