| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4789226
Max Phase: Preclinical
Molecular Formula: C13H13NO3
Molecular Weight: 231.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@@H]2CCCn3c(C=O)ccc3[C@@H]12
Standard InChI: InChI=1S/C13H13NO3/c1-8-12-10-5-4-9(7-15)14(10)6-2-3-11(12)17-13(8)16/h4-5,7,11-12H,1-3,6H2/t11-,12-/m1/s1
Standard InChI Key: LNXBVCPZPORMEI-VXGBXAGGSA-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: 231.25 | Molecular Weight (Monoisotopic): 231.0895 | AlogP: 1.66 | #Rotatable Bonds: 1 |
| Polar Surface Area: 48.30 | Molecular Species: | 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: 1.54 | CX LogD: 1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.42 | Np Likeness Score: 1.07 |
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):