| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278031
Max Phase: Preclinical
Molecular Formula: C22H15NO4
Molecular Weight: 357.37
Associated Items:
Representations
Canonical SMILES: CC(C)n1c2c(=O)c(-c3ccco3)cc(=O)c2c2c(=O)c3ccccc3c21
Standard InChI: InChI=1S/C22H15NO4/c1-11(2)23-19-12-6-3-4-7-13(12)21(25)18(19)17-15(24)10-14(22(26)20(17)23)16-8-5-9-27-16/h3-11H,1-2H3
Standard InChI Key: KKYKGKXRPBJJKE-UHFFFAOYSA-N
Associated Targets(Human)
CDC25A Tchem Dual specificity phosphatase Cdc25A (619 Activities)
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 |
|---|
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: 357.37 | Molecular Weight (Monoisotopic): 357.1001 | AlogP: 3.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -0.29 |
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):