| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275043
Max Phase: Preclinical
Molecular Formula: C20H24FN7OS
Molecular Weight: 429.53
Associated Items:
Representations
Canonical SMILES: CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nnc(S)n2N)cn3C2CC2)CC1
Standard InChI: InChI=1S/C20H24FN7OS/c1-2-25-5-7-26(8-6-25)17-10-16-13(9-15(17)21)18(29)14(11-27(16)12-3-4-12)19-23-24-20(30)28(19)22/h9-12H,2-8,22H2,1H3,(H,24,30)
Standard InChI Key: GXPKICKUZZSBGJ-UHFFFAOYSA-N
Associated Targets(non-human)
L1210 27553 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: 429.53 | Molecular Weight (Monoisotopic): 429.1747 | AlogP: 1.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.21 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.30 | CX Basic pKa: 6.51 | CX LogP: 1.15 | CX LogD: 1.05 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.58 |
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):