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ID: ALA476655
Max Phase: Preclinical
Molecular Formula: C16H15NO4S
Molecular Weight: 317.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C2=C(C(=O)c3cc4c(cc31)CCCC4)S(=O)(=O)CCN2
Standard InChI: InChI=1S/C16H15NO4S/c18-14-11-7-9-3-1-2-4-10(9)8-12(11)15(19)16-13(14)17-5-6-22(16,20)21/h7-8,17H,1-6H2
Standard InChI Key: IJQZTQOKRUWBKM-UHFFFAOYSA-N
Associated Targets(Human)
A2780 (11979 Activities)
CDC25B Tchem Dual specificity phosphatase Cdc25B (1099 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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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: 317.37 | Molecular Weight (Monoisotopic): 317.0722 | AlogP: 1.17 | #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: 0.83 | CX LogD: 0.83 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: 0.54 |
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] |
Source
Source(1):