| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5194831
Max Phase: Preclinical
Molecular Formula: C25H32O6
Molecular Weight: 428.53
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1C(=O)C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
Standard InChI: InChI=1S/C25H32O6/c1-11(2)15-16-13(26)10-14(30-9)17(19(27)12(3)4)20(16)31-22-18(15)21(28)24(5,6)23(29)25(22,7)8/h10-12,15,26H,1-9H3/t15-/m0/s1
Standard InChI Key: OVWNISZEDGSZTK-HNNXBMFYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 2 864 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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DU-145 51482 Activities
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A549 127892 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: 428.53 | Molecular Weight (Monoisotopic): 428.2199 | AlogP: 4.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.18 | CX Basic pKa: | CX LogP: 5.51 | CX LogD: 5.09 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: 1.79 |
References
| 1. Zhang Y, Yang H, Wang FT, Peng X, Liu HY, Li QJ, An LK.. (2022) Discovery, enantioselective synthesis of myrtucommulone E analogues as tyrosyl-DNA phosphodiesterase 2 inhibitors and their biological activities., 238 [PMID:35580424] [10.1016/j.ejmech.2022.114445] |
Source
Source(1):