ID: ALA2238164
Max Phase: Preclinical
Molecular Formula: C19H20N2O3
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCc1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12
Standard InChI: InChI=1S/C19H20N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-2,4-7,11-12,21-23H,3,8-10H2,(H,20,24)
Standard InChI Key: QDXGYTLWWZYIRT-UHFFFAOYSA-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: 324.38 | Molecular Weight (Monoisotopic): 324.1474 | AlogP: 2.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.23 | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -0.14 |
| 1. Takahashi T, Miyazawa M. (2012) Synthesis and structureactivity relationships of serotonin derivatives effect on -glucosidase inhibition, 21 (8): [10.1007/s00044-011-9699-9] |
Source(1):
