| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4461244
Max Phase: Preclinical
Molecular Formula: C16H8F9NO2
Molecular Weight: 417.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1O
Standard InChI: InChI=1S/C16H8F9NO2/c17-14(18,19)7-1-2-11(12(27)6-7)13(28)26-10-4-8(15(20,21)22)3-9(5-10)16(23,24)25/h1-6,27H,(H,26,28)
Standard InChI Key: XHURJRMITUVLSE-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: 417.23 | Molecular Weight (Monoisotopic): 417.0411 | AlogP: 5.70 | #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: 7.47 | CX Basic pKa: | CX LogP: 5.40 | CX LogD: 5.13 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -0.98 |
References
| 1. (2013) 2-hydroxyarylamide derivative or pharmaceutically acceptable salt thereof, preparation method thereof, and pharmaceutical composition for preventing or treating cancer containing same as active ingredient, |
| 2. (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):