| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4465984
Max Phase: Preclinical
Molecular Formula: C13H8BrClF3NO
Molecular Weight: 366.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccc(Cl)cc1Nc1ccc(Br)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C13H8BrClF3NO/c14-10-3-2-8(6-9(10)13(16,17)18)19-11-5-7(15)1-4-12(11)20/h1-6,19-20H
Standard InChI Key: CEBVEAJCHMYEPV-UHFFFAOYSA-N
Associated Targets(Human)
Transmembrane protease serine 4 563 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: 366.56 | Molecular Weight (Monoisotopic): 364.9430 | AlogP: 5.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.27 | CX Basic pKa: 0.18 | CX LogP: 5.36 | CX LogD: 5.35 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.39 |
References
| 1. (2014) 2-hydroxyarylamide derivative or pharmaceutically acceptable salt thereof, preparation method thereof, and pharmaceutical composition for preventing or treating cancer containing same as active ingredient, |
Source
Source(1):