| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4449544
Max Phase: Preclinical
Molecular Formula: C14H8BrClF3NO2
Molecular Weight: 394.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)c(Br)c1)c1cc(Cl)ccc1O
Standard InChI: InChI=1S/C14H8BrClF3NO2/c15-11-6-8(2-3-10(11)14(17,18)19)20-13(22)9-5-7(16)1-4-12(9)21/h1-6,21H,(H,20,22)
Standard InChI Key: ZJNXBXPMKSPPFK-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: 394.57 | Molecular Weight (Monoisotopic): 392.9379 | AlogP: 5.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.39 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 4.71 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -1.42 |
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):