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ID: ALA100206
Max Phase: Preclinical
Molecular Formula: C13H10O4S
Molecular Weight: 262.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCSC1=CC(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C13H10O4S/c14-10-7-11(18-6-5-12(15)16)13(17)9-4-2-1-3-8(9)10/h1-4,7H,5-6H2,(H,15,16)
Standard InChI Key: FSELXDDMIGSPLC-UHFFFAOYSA-N
Associated Targets(Human)
MAP2K7 Tchem Dual specificity mitogen-activated protein kinase kinase 7 (1145 Activities)
CDC25A Tchem Dual specificity phosphatase Cdc25A (619 Activities)
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CDC25B Tchem Dual specificity phosphatase Cdc25B (1099 Activities)
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THP-1 (11052 Activities)
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MONO-MAC-6 (495 Activities)
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HL-60 (67320 Activities)
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SW982 (212 Activities)
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Jurkat (10389 Activities)
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U-937 (7138 Activities)
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MCF7 (126967 Activities)
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PBMC (10003 Activities)
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ELANE Tclin Leukocyte elastase (8173 Activities)
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S100A4 Tchem Protein S100-A4 (87 Activities)
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Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
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Agrobacterium tumefaciens (620 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Rattus norvegicus (775804 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: 262.29 | Molecular Weight (Monoisotopic): 262.0300 | AlogP: 2.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.44 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.59 | CX Basic pKa: | CX LogP: 1.49 | CX LogD: -1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.90 | Np Likeness Score: 0.16 |
References
| 1. Tandon VK, Singh RV, Yadav DB.. (2004) Synthesis and evaluation of novel 1,4-naphthoquinone derivatives as antiviral, antifungal and anticancer agents., 14 (11): [PMID:15125956] [10.1016/j.bmcl.2004.03.047] |
| 2. Schepetkin IA, Karpenko AS, Khlebnikov AI, Shibinska MO, Levandovskiy IA, Kirpotina LN, Danilenko NV, Quinn MT.. (2019) Synthesis, anticancer activity, and molecular modeling of 1,4-naphthoquinones that inhibit MKK7 and Cdc25., 183 [PMID:31563013] [10.1016/j.ejmech.2019.111719] |
| 3. (2013) Chemical agents for the prevention of inhibition or tumor metastasis, |
| 4. Kwong AJ,Scheidt KA. (2020) Non-'classical' MEKs: A review of MEK3-7 inhibitors., 30 (13): [PMID:32389527] [10.1016/j.bmcl.2020.127203] |
| 5. Tao Y, Hao X, Ding X, Cherukupalli S, Song Y, Liu X, Zhan P.. (2020) Medicinal chemistry insights into novel CDC25 inhibitors., 201 [PMID:32603979] [10.1016/j.ejmech.2020.112374] |
Source
Source(2):