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ID: ALA476649
Max Phase: Preclinical
Molecular Formula: C14H12O3
Molecular Weight: 228.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cc3c(cc2C(=O)C2OC12)CCCC3
Standard InChI: InChI=1S/C14H12O3/c15-11-9-5-7-3-1-2-4-8(7)6-10(9)12(16)14-13(11)17-14/h5-6,13-14H,1-4H2
Standard InChI Key: YVPMPBRRDXCSDN-UHFFFAOYSA-N
Associated Targets(Human)
A2780 (11979 Activities)
CDC25B Tchem Dual specificity phosphatase Cdc25B (1099 Activities)
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Associated Targets(non-human)
Dusp6 Dual specificity protein phosphatase 6 (459 Activities)
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Dusp1 Dual specificity protein phosphatase 1 (15 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: 228.25 | Molecular Weight (Monoisotopic): 228.0786 | AlogP: 1.71 | #Rotatable Bonds: 0 |
| Polar Surface Area: 46.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: 0.76 |
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):