| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362817
Max Phase: Preclinical
Molecular Formula: C26H32N2O3
Molecular Weight: 420.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCC2)[C@H](CO)N3C)cc1
Standard InChI: InChI=1S/C26H32N2O3/c1-27-23-12-9-19(17-7-10-20(31-2)11-8-17)15-22(23)25-21(24(27)16-29)13-14-28(25)26(30)18-5-3-4-6-18/h7-12,15,18,21,24-25,29H,3-6,13-14,16H2,1-2H3/t21-,24-,25-/m0/s1
Standard InChI Key: YQWIJICZKLPPJF-TUSQITKMSA-N
Associated Targets(Human)
Paired box protein Pax-8 1910 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 420.55 | Molecular Weight (Monoisotopic): 420.2413 | AlogP: 4.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.10 | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.80 | Np Likeness Score: 0.07 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):