| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288363
Max Phase: Preclinical
Molecular Formula: C30H29FN3O3PS
Molecular Weight: 561.62
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(CP(=S)(c4ccccc4)c4ccccc4)CC3)c(F)cc2c1=O
Standard InChI: InChI=1S/C30H29FN3O3PS/c31-26-17-24-27(34(21-11-12-21)19-25(29(24)35)30(36)37)18-28(26)33-15-13-32(14-16-33)20-38(39,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,17-19,21H,11-16,20H2,(H,36,37)
Standard InChI Key: RHLUVIUMBSBBCC-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
Associated Targets(non-human)
CT26 928 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: 561.62 | Molecular Weight (Monoisotopic): 561.1651 | AlogP: 4.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.78 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.54 | CX Basic pKa: 6.96 | CX LogP: 4.42 | CX LogD: 4.01 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.34 | Np Likeness Score: -0.67 |
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):