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ID: ALA500348
Max Phase: Preclinical
Molecular Formula: C12H9NO4S
Molecular Weight: 263.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C2=C(C(=O)c3ccccc31)S(=O)(=O)CCN2
Standard InChI: InChI=1S/C12H9NO4S/c14-10-7-3-1-2-4-8(7)11(15)12-9(10)13-5-6-18(12,16)17/h1-4,13H,5-6H2
Standard InChI Key: SSICNPWKJXVPBL-UHFFFAOYSA-N
Associated Targets(Human)
A2780 (11979 Activities)
CDC25B Tchem Dual specificity phosphatase Cdc25B (1099 Activities)
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HL-60 (67320 Activities)
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Associated Targets(non-human)
Dusp1 Dual specificity protein phosphatase 1 (15 Activities)
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Dusp6 Dual specificity protein phosphatase 6 (459 Activities)
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Mus musculus (284745 Activities)
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mtcA1 Uncharacterized protein Rv1284/MT1322 (182 Activities)
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mtcA2 Carbonic anhydrase (65 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: 263.27 | Molecular Weight (Monoisotopic): 263.0252 | AlogP: 0.30 | #Rotatable Bonds: 0 |
| Polar Surface Area: 80.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.62 | CX LogD: -0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.73 | Np Likeness Score: 0.63 |
References
| 1. Cao S, Murphy BT, Foster C, Lazo JS, Kingston DG.. (2009) Bioactivities of simplified adociaquinone B and naphthoquinone derivatives against Cdc25B, MKP-1, and MKP-3 phosphatases., 17 (6): [PMID:19028102] [10.1016/j.bmc.2008.10.090] |
| 2. Chia EW, Pearce AN, Berridge MV, Larsen L, Perry NB, Sansom CE, Godfrey CA, Hanton LR, Lu GL, Walton M, Denny WA, Webb VL, Copp BR, Harper JL.. (2008) Synthesis and anti-inflammatory structure-activity relationships of thiazine-quinoline-quinones: inhibitors of the neutrophil respiratory burst in a model of acute gouty arthritis., 16 (21): [PMID:18835721] [10.1016/j.bmc.2008.09.052] |
| 3. Dallaston MA, Rajan S, Chekaiban J, Wibowo M, Cross M, Coster MJ, Davis RA, Hofmann A.. (2017) Dichloro-naphthoquinone as a non-classical inhibitor of the mycobacterial carbonic anhydrase Rv3588c., 8 (6): [PMID:30108843] [10.1039/C7MD00090A] |
Source
Source(1):