| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800451
Max Phase: Preclinical
Molecular Formula: C16H23NO2
Molecular Weight: 261.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc2n1CCC[C@H]1OC(=O)[C@@H](C)[C@H]21
Standard InChI: InChI=1S/C16H23NO2/c1-3-4-6-12-8-9-13-15-11(2)16(18)19-14(15)7-5-10-17(12)13/h8-9,11,14-15H,3-7,10H2,1-2H3/t11-,14+,15+/m0/s1
Standard InChI Key: QXDMNGSVYVPKDA-NILFDRSVSA-N
Associated Targets(Human)
HCT-8 3484 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 261.36 | Molecular Weight (Monoisotopic): 261.1729 | AlogP: 3.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 31.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: 0.87 |
References
| 1. Ma K,Zhang M,Wu X,Yang P,Yin C. (2021) Discovery of a potent β-catenin destabilizer for overcoming the resistance of 5-fluorouracil in colorectal cancer., 30 [PMID:33321421] [10.1016/j.bmc.2020.115929] |
Source
Source(1):