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ID: ALA60786
Max Phase: Preclinical
Molecular Formula: C12H5NO4S
Molecular Weight: 259.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)c2sc([N+](=O)[O-])cc21
Standard InChI: InChI=1S/C12H5NO4S/c14-10-6-3-1-2-4-7(6)11(15)12-8(10)5-9(18-12)13(16)17/h1-5H
Standard InChI Key: TTZXYOQHCBJQCC-UHFFFAOYSA-N
Associated Targets(Human)
NADPH--cytochrome P450 reductase 112 Activities
HaCaT 4069 Activities
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Quinone reductase 1 1746 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 259.24 | Molecular Weight (Monoisotopic): 258.9939 | AlogP: 2.43 | #Rotatable Bonds: 1 |
| Polar Surface Area: 77.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.50 | Np Likeness Score: -0.41 |
References
| 1. Goulart MO, Zani CL, Tonholo J, Freitas LR, de Abreu FC, Oliveira AB, Raslan DS, Starling S, Chiari E. (1997) Trypanocidal activity and redox potential of heterocyclic- and 2-hydroxy-naphthoquinones, 7 (15): [10.1016/S0960-894X(97)00354-5] |
| 2. Basoglu A, Dirkmann S, Zahedi Golpayegani N, Vortherms S, Tentrop J, Nowottnik D, Prinz H, Fröhlich R, Müller K.. (2017) Oxadiazole-substituted naphtho[2,3-b]thiophene-4,9-diones as potent inhibitors of keratinocyte hyperproliferation. Structure-activity relationships of the tricyclic quinone skeleton and the oxadiazole substituent., 134 [PMID:28410493] [10.1016/j.ejmech.2017.03.084] |
Source
Source(1):