ID: ALA2238165
Max Phase: Preclinical
Molecular Formula: C19H20N2O4
Molecular Weight: 340.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCc1ccc(O)c(O)c1)NCCc1c[nH]c2ccc(O)cc12
Standard InChI: InChI=1S/C19H20N2O4/c22-14-3-4-16-15(10-14)13(11-21-16)7-8-20-19(25)6-2-12-1-5-17(23)18(24)9-12/h1,3-5,9-11,21-24H,2,6-8H2,(H,20,25)
Standard InChI Key: PMGKIXZONNHJMW-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: 340.38 | Molecular Weight (Monoisotopic): 340.1423 | AlogP: 2.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.10 | CX Basic pKa: | CX LogP: 2.67 | CX LogD: 2.66 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: 0.16 |
| 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):
