ID: ALA2238167
Max Phase: Preclinical
Molecular Formula: C21H24N2O5
Molecular Weight: 384.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(CCC(=O)NCCc2c[nH]c3ccc(O)cc23)cc(OC)c1O
Standard InChI: InChI=1S/C21H24N2O5/c1-27-18-9-13(10-19(28-2)21(18)26)3-6-20(25)22-8-7-14-12-23-17-5-4-15(24)11-16(14)17/h4-5,9-12,23-24,26H,3,6-8H2,1-2H3,(H,22,25)
Standard InChI Key: GSBQPVCFQBQDBB-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: 384.43 | Molecular Weight (Monoisotopic): 384.1685 | AlogP: 2.89 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.13 | CX Basic pKa: | CX LogP: 2.66 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: 0.09 |
| 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):
