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ID: ALA4285632
Max Phase: Preclinical
Molecular Formula: C21H17F3N4O7S
Molecular Weight: 377.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F
Standard InChI: InChI=1S/C20H17N4O4.CHF3O3S/c1-2-3-12-22-17-18(20(26)16-7-5-4-6-15(16)19(17)25)23(21-22)13-8-10-14(11-9-13)24(27)28;2-1(3,4)8(5,6)7/h4-11H,2-3,12H2,1H3;(H,5,6,7)/q+1;/p-1
Standard InChI Key: KYOUDXSQYAZEJV-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: 377.38 | Molecular Weight (Monoisotopic): 377.1244 | AlogP: 2.64 | #Rotatable Bonds: 5 |
| 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: 1.22 | CX LogD: 1.22 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.30 | Np Likeness Score: -0.57 |
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):