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ID: ALA5291154
Max Phase: Preclinical
Molecular Formula: C19H20FN5O3S
Molecular Weight: 417.47
Associated Items:
Representations
Canonical SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nnc(S)o4)cn1c23
Standard InChI: InChI=1S/C19H20FN5O3S/c1-10-9-27-17-14-11(7-13(20)15(17)24-5-3-23(2)4-6-24)16(26)12(8-25(10)14)18-21-22-19(29)28-18/h7-8,10H,3-6,9H2,1-2H3,(H,22,29)/t10-/m0/s1
Standard InChI Key: YRLGBNYSGBAJRH-JTQLQIEISA-N
Associated Targets(Human)
HL-60 67320 Activities
SMMC-7721 5516 Activities
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Associated Targets(non-human)
CHO 4503 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 417.47 | Molecular Weight (Monoisotopic): 417.1271 | AlogP: 2.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.63 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.64 | CX Basic pKa: 5.94 | CX LogP: 1.35 | CX LogD: 0.94 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.64 | 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):