| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4455640
Max Phase: Preclinical
Molecular Formula: C21H10ClF8NO2
Molecular Weight: 495.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl)c1cc(-c2ccc(F)cc2F)ccc1O
Standard InChI: InChI=1S/C21H10ClF8NO2/c22-18-14(21(28,29)30)6-10(20(25,26)27)7-16(18)31-19(33)13-5-9(1-4-17(13)32)12-3-2-11(23)8-15(12)24/h1-8,32H,(H,31,33)
Standard InChI Key: YZOQJKGOCFDLBQ-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: 495.75 | Molecular Weight (Monoisotopic): 495.0272 | AlogP: 7.28 | #Rotatable Bonds: 3 |
| 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: 7.63 | CX Basic pKa: | CX LogP: 7.05 | CX LogD: 6.86 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -1.13 |
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):