| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268782
Max Phase: Preclinical
Molecular Formula: C23H20FN3O
Molecular Weight: 373.43
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-c1ccc(CCNc2ncnc3ccc(F)cc23)cc1
Standard InChI: InChI=1S/C23H20FN3O/c1-28-22-5-3-2-4-19(22)17-8-6-16(7-9-17)12-13-25-23-20-14-18(24)10-11-21(20)26-15-27-23/h2-11,14-15H,12-13H2,1H3,(H,25,26,27)
Standard InChI Key: MMOLLMBOFBBVHK-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: 373.43 | Molecular Weight (Monoisotopic): 373.1590 | AlogP: 5.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.99 | CX LogP: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -1.06 |
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):