| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276030
Max Phase: Preclinical
Molecular Formula: C22H21ClFN3O5S
Molecular Weight: 493.94
Associated Items:
Representations
Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc21
Standard InChI: InChI=1S/C22H21ClFN3O5S/c1-2-25-13-17(22(29)30)21(28)16-11-18(24)20(12-19(16)25)26-7-9-27(10-8-26)33(31,32)15-5-3-14(23)4-6-15/h3-6,11-13H,2,7-10H2,1H3,(H,29,30)
Standard InChI Key: LLGYTLXTKQDECH-UHFFFAOYSA-N
Associated Targets(Human)
Panel NCI-60 (60 carcinoma cell lines) 1088 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: 493.94 | Molecular Weight (Monoisotopic): 493.0874 | AlogP: 3.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.92 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.88 | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.59 | 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):