| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270362
Max Phase: Preclinical
Molecular Formula: C29H29FN3O3PS
Molecular Weight: 549.61
Associated Items:
Representations
Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CP(=S)(c4ccccc4)c4ccccc4)CC3)cc21
Standard InChI: InChI=1S/C29H29FN3O3PS/c1-2-32-19-24(29(35)36)28(34)23-17-25(30)27(18-26(23)32)33-15-13-31(14-16-33)20-37(38,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,17-19H,2,13-16,20H2,1H3,(H,35,36)
Standard InChI Key: KEENBKMHGUZRDH-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: 549.61 | Molecular Weight (Monoisotopic): 549.1651 | AlogP: 4.07 | #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: 5.55 | CX Basic pKa: 6.96 | CX LogP: 4.37 | CX LogD: 3.96 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.35 | Np Likeness Score: -0.82 |
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):