ID: ALA2323032
Chembl Id: CHEMBL2323032
Cas Number: 1417162-83-4
PubChem CID: 71695771
Max Phase: Preclinical
Molecular Formula: C10H10N6O
Molecular Weight: 230.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: On1ncc2cc(CCc3nn[nH]n3)ccc21
Standard InChI: InChI=1S/C10H10N6O/c17-16-9-3-1-7(5-8(9)6-11-16)2-4-10-12-14-15-13-10/h1,3,5-6,17H,2,4H2,(H,12,13,14,15)
Standard InChI Key: YGDLGRHJAGOPII-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 230.23 | Molecular Weight (Monoisotopic): 230.0916 | AlogP: 0.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.51 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.91 | CX Basic pKa: ┄ | CX LogP: 1.09 | CX LogD: -0.17 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: -1.13 |
| 1. Zhang M, Catrow JL, Ji H.. (2013) High-Throughput Selectivity Assays for Small-Molecule Inhibitors of β-Catenin/T-Cell Factor Protein-Protein Interactions., 4 (2): [PMID:24900664] [10.1021/ml300367f] |
| 2. Guo W, Wisniewski JA, Ji H.. (2014) Hot spot-based design of small-molecule inhibitors for protein-protein interactions., 24 (11): [PMID:24751445] [10.1016/j.bmcl.2014.03.095] |
| 3. Catrow JL, Zhang Y, Zhang M, Ji H.. (2015) Discovery of Selective Small-Molecule Inhibitors for the β-Catenin/T-Cell Factor Protein-Protein Interaction through the Optimization of the Acyl Hydrazone Moiety., 58 (11): [PMID:25985283] [10.1021/acs.jmedchem.5b00223] |
| 4. McCoy MA, Spicer D, Wells N, Hoogewijs K, Fiedler M, Baud MGJ.. (2022) Biophysical Survey of Small-Molecule β-Catenin Inhibitors: A Cautionary Tale., 65 (10.0): [PMID:35581674] [10.1021/acs.jmedchem.2c00228] |
| 5. Koelman EMR, Yeste-Vázquez A, Grossmann TN.. (2022) Targeting the interaction of β-catenin and TCF/LEF transcription factors to inhibit oncogenic Wnt signaling., 70 [PMID:35841828] [10.1016/j.bmc.2022.116920] |
| 6. Liu Z, Wang P, Wold EA, Song Q, Zhao C, Wang C, Zhou J.. (2021) Small-Molecule Inhibitors Targeting the Canonical WNT Signaling Pathway for the Treatment of Cancer., 64 (8.0): [PMID:33822624] [10.1021/acs.jmedchem.0c01799] |
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