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ID: ALA4281117
Max Phase: Preclinical
Molecular Formula: C19H13F3N4O7S
Molecular Weight: 349.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F
Standard InChI: InChI=1S/C18H13N4O4.CHF3O3S/c1-2-20-15-16(18(24)14-6-4-3-5-13(14)17(15)23)21(19-20)11-7-9-12(10-8-11)22(25)26;2-1(3,4)8(5,6)7/h3-10H,2H2,1H3;(H,5,6,7)/q+1;/p-1
Standard InChI Key: QUVXSWNWJOZNFL-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
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Properties
| Molecular Weight: 349.33 | Molecular Weight (Monoisotopic): 349.0931 | AlogP: 1.86 | #Rotatable Bonds: 3 |
| 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: 0.26 | CX LogD: 0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.32 | Np Likeness Score: -0.69 |
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):