| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875813
Max Phase: Preclinical
Molecular Formula: C24H18ClF3N2O2
Molecular Weight: 458.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)C1c2ccccc2CCN1C(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C24H18ClF3N2O2/c25-17-11-9-16(10-12-17)23(32)30-14-13-15-5-1-2-6-18(15)21(30)22(31)29-20-8-4-3-7-19(20)24(26,27)28/h1-12,21H,13-14H2,(H,29,31)
Standard InChI Key: QJVULPRNJGULCI-UHFFFAOYSA-N
Associated Targets(Human)
NUGC-3 976 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: 458.87 | Molecular Weight (Monoisotopic): 458.1009 | AlogP: 5.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.04 | CX Basic pKa: | CX LogP: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -1.32 |
References
| 1. Sim S, Lee S, Ko S, Phuong Bui B, Linh Nguyen P, Cho J, Lee K, Kang JS, Jung JK, Lee H.. (2021) Design, synthesis, and biological evaluation of potent 1,2,3,4-tetrahydroisoquinoline derivatives as anticancer agents targeting NF-κB signaling pathway., 46 [PMID:34500188] [10.1016/j.bmc.2021.116371] |
Source
Source(1):