| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270035
Max Phase: Preclinical
Molecular Formula: C21H16FN5O6
Molecular Weight: 453.39
Associated Items:
Representations
Canonical SMILES: C[C@H]1COc2c(Nc3ccc(-n4c(=O)[nH][nH]c4=O)cc3)c(F)cc3c(=O)c(C(=O)O)cn1c23
Standard InChI: InChI=1S/C21H16FN5O6/c1-9-8-33-18-15(14(22)6-12-16(18)26(9)7-13(17(12)28)19(29)30)23-10-2-4-11(5-3-10)27-20(31)24-25-21(27)32/h2-7,9,23H,8H2,1H3,(H,24,31)(H,25,32)(H,29,30)/t9-/m0/s1
Standard InChI Key: NNSMHWIGPNGGGR-VIFPVBQESA-N
Associated Targets(Human)
SW48 312 Activities
A2780 11979 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 453.39 | Molecular Weight (Monoisotopic): 453.1085 | AlogP: 1.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 151.21 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.54 | CX Basic pKa: | CX LogP: 1.68 | CX LogD: -0.17 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: -0.44 |
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):