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ID: ALA505950
Max Phase: Preclinical
Molecular Formula: C13H13NO3
Molecular Weight: 231.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(NCCO)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C13H13NO3/c1-8-11(14-6-7-15)13(17)10-5-3-2-4-9(10)12(8)16/h2-5,14-15H,6-7H2,1H3
Standard InChI Key: IKXJMZTUOAVWRA-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: 231.25 | Molecular Weight (Monoisotopic): 231.0895 | AlogP: 0.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.48 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: 0.33 |
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):