| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276581
Max Phase: Preclinical
Molecular Formula: C22H16F3N3
Molecular Weight: 379.39
Associated Items:
Representations
Canonical SMILES: Fc1ccc2ncnc(NCCc3ccc(-c4ccc(F)c(F)c4)cc3)c2c1
Standard InChI: InChI=1S/C22H16F3N3/c23-17-6-8-21-18(12-17)22(28-13-27-21)26-10-9-14-1-3-15(4-2-14)16-5-7-19(24)20(25)11-16/h1-8,11-13H,9-10H2,(H,26,27,28)
Standard InChI Key: HVXJOMUSOKYQML-UHFFFAOYSA-N
Associated Targets(Human)
PC-9 1037 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 379.39 | Molecular Weight (Monoisotopic): 379.1296 | AlogP: 5.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.99 | CX LogP: 5.58 | CX LogD: 5.58 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -1.44 |
References
| 1. Elsocht M, Giron P, De Grève J, Ballet S.. (2023) Second generation Spautin-1 analogues targeting EGFR-mutant non-small cell lung cancer cells., 79 [PMID:36410591] [10.1016/j.bmcl.2022.129066] |
Source
Source(1):