| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4776527
Max Phase: Preclinical
Molecular Formula: C16H21NO3
Molecular Weight: 275.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H]1[C@@H]2c3cccn3CCC[C@H]2O[C@@]12CCC(=O)O2
Standard InChI: InChI=1S/C16H21NO3/c1-2-11-15-12-5-3-9-17(12)10-4-6-13(15)19-16(11)8-7-14(18)20-16/h3,5,9,11,13,15H,2,4,6-8,10H2,1H3/t11-,13+,15+,16+/m0/s1
Standard InChI Key: XPDXZXOWWNBPDC-KSZJFAHPSA-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: 275.35 | Molecular Weight (Monoisotopic): 275.1521 | AlogP: 2.82 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: 1.11 |
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):