| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274339
Max Phase: Preclinical
Molecular Formula: C21H27FN6O2S
Molecular Weight: 446.55
Associated Items:
Representations
Canonical SMILES: CCn1cc(-c2nn(CN(C)C)c(=S)o2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
Standard InChI: InChI=1S/C21H27FN6O2S/c1-5-26-12-15(20-23-28(13-24(2)3)21(31)30-20)19(29)14-10-16(22)18(11-17(14)26)27-8-6-25(4)7-9-27/h10-12H,5-9,13H2,1-4H3
Standard InChI Key: JERDXINALCKRQY-UHFFFAOYSA-N
Associated Targets(Human)
Hep 3B2 2332 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: 446.55 | Molecular Weight (Monoisotopic): 446.1900 | AlogP: 2.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.68 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.38 | CX LogP: 3.10 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: -1.63 |
References
| 1. Ahadi H, Emami S.. (2020) Modification of 7-piperazinylquinolone antibacterials to promising anticancer lead compounds: Synthesis and in vitro studies., 187 [PMID:31881454] [10.1016/j.ejmech.2019.111970] |
Source
Source(1):