| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5286471
Max Phase: Preclinical
Molecular Formula: C17H20N2OS
Molecular Weight: 300.43
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(-c2nc(O)c3c(n2)CCSC3)cc1
Standard InChI: InChI=1S/C17H20N2OS/c1-17(2,3)12-6-4-11(5-7-12)15-18-14-8-9-21-10-13(14)16(20)19-15/h4-7H,8-10H2,1-3H3,(H,18,19,20)
Standard InChI Key: WOPOPFZLTYYWDV-UHFFFAOYSA-N
Associated Targets(Human)
Tankyrase-2 1531 Activities
Tankyrase-1 1241 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: 300.43 | Molecular Weight (Monoisotopic): 300.1296 | AlogP: 3.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.83 | CX Basic pKa: 1.10 | CX LogP: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -1.48 |
References
| 1. Phull MS, Jadav SS, Gundla R, Mainkar PS.. (2021) A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors., 212 [PMID:33445154] [10.1016/j.ejmech.2020.113149] |
Source
Source(1):