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ID: ALA5291239
Max Phase: Preclinical
Molecular Formula: C30H31FIN7O5S
Molecular Weight: 620.69
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-c1nnc(CSc2nnc(-c3cn4c5c(c(N6CC[N+](C)(C)CC6)c(F)cc5c3=O)OC[C@@H]4C)o2)o1.[I-]
Standard InChI: InChI=1S/C30H31FN7O5S.HI/c1-17-15-41-27-24-19(13-21(31)25(27)36-9-11-38(2,3)12-10-36)26(39)20(14-37(17)24)29-34-35-30(43-29)44-16-23-32-33-28(42-23)18-7-5-6-8-22(18)40-4;/h5-8,13-14,17H,9-12,15-16H2,1-4H3;1H/q+1;/p-1/t17-;/m0./s1
Standard InChI Key: JFMPAQQZJASNLC-LMOVPXPDSA-M
Associated Targets(Human)
HL-60 67320 Activities
SMMC-7721 5516 Activities
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Associated Targets(non-human)
CHO 4503 Activities
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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: 620.69 | Molecular Weight (Monoisotopic): 620.2086 | AlogP: 4.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 121.54 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.52 | CX LogD: -1.52 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.19 | Np Likeness Score: -0.83 |
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):