| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290420
Max Phase: Preclinical
Molecular Formula: C15H9Cl2FN4
Molecular Weight: 335.17
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-c2ccc(Nc3nc(Cl)nc(Cl)n3)cc2)cc1
Standard InChI: InChI=1S/C15H9Cl2FN4/c16-13-20-14(17)22-15(21-13)19-12-7-3-10(4-8-12)9-1-5-11(18)6-2-9/h1-8H,(H,19,20,21,22)
Standard InChI Key: DUROVTLUQOYUPH-UHFFFAOYSA-N
Associated Targets(Human)
Thioredoxin 111 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 335.17 | Molecular Weight (Monoisotopic): 334.0188 | AlogP: 4.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.95 | CX Basic pKa: | CX LogP: 5.58 | CX LogD: 5.58 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -1.24 |
References
| 1. Liao M, Zhang J, Wang G, Wang L, Liu J, Ouyang L, Liu B.. (2021) Small-Molecule Drug Discovery in Triple Negative Breast Cancer: Current Situation and Future Directions., 64 (5.0): [PMID:33650861] [10.1021/acs.jmedchem.0c01180] |
Source
Source(1):