| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278267
Max Phase: Preclinical
Molecular Formula: C22H17F2N3
Molecular Weight: 361.39
Associated Items:
Representations
Canonical SMILES: Fc1ccc2ncnc(NCCc3ccc(-c4ccccc4F)cc3)c2c1
Standard InChI: InChI=1S/C22H17F2N3/c23-17-9-10-21-19(13-17)22(27-14-26-21)25-12-11-15-5-7-16(8-6-15)18-3-1-2-4-20(18)24/h1-10,13-14H,11-12H2,(H,25,26,27)
Standard InChI Key: KKNXCVZSCMALMX-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: 361.39 | Molecular Weight (Monoisotopic): 361.1391 | AlogP: 5.23 | #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: 5.44 | CX LogD: 5.44 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.25 |
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):