| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4544872
Max Phase: Preclinical
Molecular Formula: C22H14F6N4O
Molecular Weight: 464.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(-n2ncc3cc(C(F)(F)F)ccc32)cc1)Nc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C22H14F6N4O/c23-21(24,25)14-1-4-16(5-2-14)30-20(33)31-17-6-8-18(9-7-17)32-19-10-3-15(22(26,27)28)11-13(19)12-29-32/h1-12H,(H2,30,31,33)
Standard InChI Key: WCZLZZKSICSWFB-UHFFFAOYSA-N
Associated Targets(Human)
PLC 23 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: 464.37 | Molecular Weight (Monoisotopic): 464.1072 | AlogP: 6.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.72 | CX Basic pKa: 0.60 | CX LogP: 5.98 | CX LogD: 5.98 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -1.47 |
References
| 1. Chen F, Fang Y, Zhao R, Le J, Zhang B, Huang R, Chen Z, Shao J.. (2019) Evolution in medicinal chemistry of sorafenib derivatives for hepatocellular carcinoma., 179 [PMID:31306818] [10.1016/j.ejmech.2019.06.070] |
Source
Source(1):