ID: ALA2234055
Max Phase: Preclinical
Molecular Formula: C19H20N2O2
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCc1ccccc1)NCCc1c[nH]c2ccc(O)cc12
Standard InChI: InChI=1S/C19H20N2O2/c22-16-7-8-18-17(12-16)15(13-21-18)10-11-20-19(23)9-6-14-4-2-1-3-5-14/h1-5,7-8,12-13,21-22H,6,9-11H2,(H,20,23)
Standard InChI Key: OUZSUFGSKDEDNL-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: 308.38 | Molecular Weight (Monoisotopic): 308.1525 | AlogP: 3.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.56 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -0.25 |
| 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):
