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ID: ALA4559690
Max Phase: Preclinical
Molecular Formula: C14H14O2S
Molecular Weight: 246.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(SC(C)C)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C14H14O2S/c1-8(2)17-14-9(3)12(15)10-6-4-5-7-11(10)13(14)16/h4-8H,1-3H3
Standard InChI Key: JBMPJFZKNXELGQ-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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LS174T (446 Activities)
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A549 (127892 Activities)
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PBMC (10003 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: Unknown | 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: 246.33 | Molecular Weight (Monoisotopic): 246.0715 | AlogP: 3.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.14 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: -0.11 |
References
| 1. 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] |
| 2. 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):