ID: ALA1096860
Chembl Id: CHEMBL1096860
PubChem CID: 46889308
Max Phase: Preclinical
Molecular Formula: C19H28N2O
Molecular Weight: 300.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCCc1ccccc1)N1CCC[C@H]1CN1CCCC1
Standard InChI: InChI=1S/C19H28N2O/c22-19(12-6-10-17-8-2-1-3-9-17)21-15-7-11-18(21)16-20-13-4-5-14-20/h1-3,8-9,18H,4-7,10-16H2/t18-/m0/s1
Standard InChI Key: ASBRDHZSNAUNHP-SFHVURJKSA-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: 300.45 | Molecular Weight (Monoisotopic): 300.2202 | AlogP: 3.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 23.55 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.11 | CX LogP: 3.03 | CX LogD: 1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.99 |
| 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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