| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279556
Max Phase: Preclinical
Molecular Formula: C25H26ClFN6O2S
Molecular Weight: 529.04
Associated Items:
Representations
Canonical SMILES: CCn1cc(-c2nn(CNc3ccc(Cl)cc3)c(=S)o2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
Standard InChI: InChI=1S/C25H26ClFN6O2S/c1-3-31-14-19(24-29-33(25(36)35-24)15-28-17-6-4-16(26)5-7-17)23(34)18-12-20(27)22(13-21(18)31)32-10-8-30(2)9-11-32/h4-7,12-14,28H,3,8-11,15H2,1-2H3
Standard InChI Key: DVYIKTIOMJFUOQ-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: 529.04 | Molecular Weight (Monoisotopic): 528.1511 | AlogP: 4.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.47 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.37 | CX LogP: 4.96 | CX LogD: 4.92 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -1.70 |
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):