| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4777367
Max Phase: Preclinical
Molecular Formula: C13H17NO2
Molecular Weight: 219.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H]1C(=O)O[C@@H]2CCCn3cccc3[C@H]21
Standard InChI: InChI=1S/C13H17NO2/c1-2-9-12-10-5-3-7-14(10)8-4-6-11(12)16-13(9)15/h3,5,7,9,11-12H,2,4,6,8H2,1H3/t9-,11-,12-/m1/s1
Standard InChI Key: NDLADSYOFYAUIS-YUSALJHKSA-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: 219.28 | Molecular Weight (Monoisotopic): 219.1259 | AlogP: 2.32 | #Rotatable Bonds: 1 |
| 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: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.68 | Np Likeness Score: 0.34 |
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):