| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4540198
Max Phase: Preclinical
Molecular Formula: C21H14F3N3O
Molecular Weight: 381.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(-c2ccc3cn[nH]c3c2)c1)c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C21H14F3N3O/c22-21(23,24)17-5-1-4-15(9-17)20(28)26-18-6-2-3-13(10-18)14-7-8-16-12-25-27-19(16)11-14/h1-12H,(H,25,27)(H,26,28)
Standard InChI Key: PAOLGOVMRDAHDW-UHFFFAOYSA-N
Associated Targets(Human)
Discoidin domain-containing receptor 2 2199 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: 381.36 | Molecular Weight (Monoisotopic): 381.1089 | AlogP: 5.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.93 | CX Basic pKa: 1.66 | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -1.83 |
References
| 1. Wang Q, Dai Y, Ji Y, Shi H, Guo Z, Chen D, Chen Y, Peng X, Gao Y, Wang X, Chen L, Jiang Y, Geng M, Shen J, Ai J, Xiong B.. (2019) Discovery and optimization of a series of 3-substituted indazole derivatives as multi-target kinase inhibitors for the treatment of lung squamous cell carcinoma., 163 [PMID:30572178] [10.1016/j.ejmech.2018.12.015] |
Source
Source(1):