ID: ALA1087103
Chembl Id: CHEMBL1087103
PubChem CID: 10523064
Max Phase: Preclinical
Molecular Formula: C22H28N2O3
Molecular Weight: 368.48
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)N1CCCO1
Standard InChI: InChI=1S/C22H28N2O3/c25-21(18-14-17(18)15-7-2-1-3-8-15)24-19-10-5-4-9-16(19)13-20(24)22(26)23-11-6-12-27-23/h1-3,7-8,16-20H,4-6,9-14H2/t16-,17-,18+,19-,20-/m0/s1
Standard InChI Key: VKJIFNGYVOYFIA-KNJMJIDISA-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: 368.48 | Molecular Weight (Monoisotopic): 368.2100 | AlogP: 3.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -0.29 |
| 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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