| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283574
Max Phase: Preclinical
Molecular Formula: C21H16O5
Molecular Weight: 348.35
Associated Items:
Representations
Canonical SMILES: CCCCOc1cc2c(c3c(=O)oc4ccccc4c13)C(=O)C=CC2=O
Standard InChI: InChI=1S/C21H16O5/c1-2-3-10-25-17-11-13-14(22)8-9-15(23)18(13)20-19(17)12-6-4-5-7-16(12)26-21(20)24/h4-9,11H,2-3,10H2,1H3
Standard InChI Key: RLGWROLOWFOSKM-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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CDC25B Tchem Dual specificity phosphatase Cdc25B (1099 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: 348.35 | Molecular Weight (Monoisotopic): 348.0998 | AlogP: 4.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.58 | 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: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: 0.81 |
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):