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ID: ALA4277283
Max Phase: Preclinical
Molecular Formula: C25H25F3N4O7S
Molecular Weight: 433.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F
Standard InChI: InChI=1S/C24H25N4O4.CHF3O3S/c1-2-3-4-5-6-9-16-26-21-22(24(30)20-11-8-7-10-19(20)23(21)29)27(25-26)17-12-14-18(15-13-17)28(31)32;2-1(3,4)8(5,6)7/h7-8,10-15H,2-6,9,16H2,1H3;(H,5,6,7)/q+1;/p-1
Standard InChI Key: JKTPIYUWGHVCDI-UHFFFAOYSA-M
Associated Targets(Human)
BEAS-2B 690 Activities
A549 127892 Activities
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CCD-841CoN 99 Activities
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COLO 205 50209 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 433.49 | Molecular Weight (Monoisotopic): 433.1870 | AlogP: 4.20 | #Rotatable Bonds: 9 |
| Polar Surface Area: 98.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.17 | Np Likeness Score: -0.45 |
References
| 1. Subedi YP, Alfindee MN, Shrestha JP, Chang CT.. (2018) Tuning the biological activity of cationic anthraquinone analogues specifically toward Staphylococcus aureus., 157 [PMID:30130717] [10.1016/j.ejmech.2018.08.018] |
Source
Source(1):