| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5289897
Max Phase: Preclinical
Molecular Formula: C14H12O4S
Molecular Weight: 276.31
Associated Items:
Representations
Canonical SMILES: COC1=CC(=O)C=C([S@@+]([O-])c2ccc(C)cc2)C1=O
Standard InChI: InChI=1S/C14H12O4S/c1-9-3-5-11(6-4-9)19(17)13-8-10(15)7-12(18-2)14(13)16/h3-8H,1-2H3/t19-/m0/s1
Standard InChI Key: QKSHRPJNIFGBBQ-IBGZPJMESA-N
Associated Targets(Human)
CDC25B Tchem Dual specificity phosphatase Cdc25B (1099 Activities)
CDC25A Tchem Dual specificity phosphatase Cdc25A (619 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CDC25C Tchem Dual specificity phosphatase Cdc25C (295 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 276.31 | Molecular Weight (Monoisotopic): 276.0456 | AlogP: 1.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.62 | Np Likeness Score: 0.61 |
References
| 1. 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):