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ID: ALA5288122
Max Phase: Preclinical
Molecular Formula: C12H15N3O2S
Molecular Weight: 265.34
Associated Items:
Representations
Canonical SMILES: Cc1nc2c(s1)C(=O)C=C(NCCN(C)C)C2=O
Standard InChI: InChI=1S/C12H15N3O2S/c1-7-14-10-11(17)8(13-4-5-15(2)3)6-9(16)12(10)18-7/h6,13H,4-5H2,1-3H3
Standard InChI Key: MTUYOFGUEXWKLC-UHFFFAOYSA-N
Associated Targets(Human)
CDC25A Tchem Dual specificity phosphatase Cdc25A (619 Activities)
CDC25B Tchem Dual specificity phosphatase Cdc25B (1099 Activities)
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CDC25C Tchem Dual specificity phosphatase Cdc25C (295 Activities)
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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: 265.34 | Molecular Weight (Monoisotopic): 265.0885 | AlogP: 0.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.41 | CX LogP: 0.09 | CX LogD: -0.22 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -0.60 |
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):