| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269276
Max Phase: Preclinical
Molecular Formula: C16H13BrFN3
Molecular Weight: 346.20
Associated Items:
Representations
Canonical SMILES: Fc1ccc2ncnc(NCCc3ccccc3Br)c2c1
Standard InChI: InChI=1S/C16H13BrFN3/c17-14-4-2-1-3-11(14)7-8-19-16-13-9-12(18)5-6-15(13)20-10-21-16/h1-6,9-10H,7-8H2,(H,19,20,21)
Standard InChI Key: ZJPQLCRCIARXNX-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: 346.20 | Molecular Weight (Monoisotopic): 345.0277 | AlogP: 4.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.99 | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -1.61 |
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):