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ID: ALA3236743
Max Phase: Preclinical
Molecular Formula: C19H14F3N3O6S
Molecular Weight: 320.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2n[n+](C)c3c2C(=O)c2ccccc2C3=O)cc1.O=S(=O)([O-])C(F)(F)F
Standard InChI: InChI=1S/C18H14N3O3.CHF3O3S/c1-20-15-16(18(23)14-6-4-3-5-13(14)17(15)22)21(19-20)11-7-9-12(24-2)10-8-11;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1
Standard InChI Key: XNTHRGOUPFXYDE-UHFFFAOYSA-M
Associated Targets(Human)
Malme-3M 44254 Activities
M14 47487 Activities
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MDA-MB-435 38290 Activities
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SK-MEL-2 46422 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-5 47095 Activities
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COLO 205 50209 Activities
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HCT-116 91556 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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SW-620 52400 Activities
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A549 127892 Activities
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HOP-62 47048 Activities
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NCI-H226 44470 Activities
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NCI-H23 49055 Activities
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NCI-H322M 45589 Activities
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NCI-H460 60772 Activities
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NCI-H522 44358 Activities
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SF-268 49410 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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BEAS-2B 690 Activities
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CCD-841CoN 99 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 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: 320.33 | Molecular Weight (Monoisotopic): 320.1030 | AlogP: 1.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.20 | CX LogD: -0.20 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -0.27 |
References
| 1. Shrestha JP, Fosso MY, Bearss J, Chang CW.. (2014) Synthesis and anticancer structure activity relationship investigation of cationic anthraquinone analogs., 77 [PMID:24631728] [10.1016/j.ejmech.2014.02.060] |
| 2. Shrestha JP, Subedi YP, Chen L, Chang CT. (2015) A mode of action study of cationic anthraquinone analogs: a new class of highly potent anticancer agents, 6 (11): [10.1039/C5MD00314H] |
| 3. 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):