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ID: ALA4277692
Max Phase: Preclinical
Molecular Formula: C23H21F3N4O7S
Molecular Weight: 405.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F
Standard InChI: InChI=1S/C22H21N4O4.CHF3O3S/c1-2-3-4-7-14-24-19-20(22(28)18-9-6-5-8-17(18)21(19)27)25(23-24)15-10-12-16(13-11-15)26(29)30;2-1(3,4)8(5,6)7/h5-6,8-13H,2-4,7,14H2,1H3;(H,5,6,7)/q+1;/p-1
Standard InChI Key: RLFCALQKIUPVDD-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: 405.43 | Molecular Weight (Monoisotopic): 405.1557 | AlogP: 3.42 | #Rotatable Bonds: 7 |
| 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: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.20 | Np Likeness Score: -0.48 |
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):