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ID: ALA189010
Max Phase: Preclinical
Molecular Formula: C12H8O4S
Molecular Weight: 248.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CSC1=CC(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C12H8O4S/c13-9-5-10(17-6-11(14)15)12(16)8-4-2-1-3-7(8)9/h1-5H,6H2,(H,14,15)
Standard InChI Key: JSXVNSXLESSQMA-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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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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A549 (127892 Activities)
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ELANE Tclin Leukocyte elastase (8173 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: 248.26 | Molecular Weight (Monoisotopic): 248.0143 | AlogP: 1.77 | #Rotatable Bonds: 3 |
| 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: 3.40 | CX Basic pKa: | CX LogP: 1.04 | CX LogD: -2.36 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.88 | Np Likeness Score: 0.17 |
References
| 1. Tandon VK, Yadav DB, Singh RV, Vaish M, Chaturvedi AK, Shukla PK.. (2005) Synthesis and biological evaluation of novel 1,4-naphthoquinone derivatives as antibacterial and antiviral agents., 15 (14): [PMID:15950468] [10.1016/j.bmcl.2005.04.075] |
| 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. 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(1):