| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5193891
Max Phase: Preclinical
Molecular Formula: C38H49NO8
Molecular Weight: 647.81
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1C2=C(Oc3c1c(OCC(=O)N(C)C)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
Standard InChI: InChI=1S/C38H49NO8/c1-17(2)22-24-19(45-16-21(40)39(13)14)15-20-25(28(24)47-32-27(22)30(42)36(7,8)34(44)38(32,11)12)23(18(3)4)26-29(41)35(5,6)33(43)37(9,10)31(26)46-20/h15,17-18,22-23H,16H2,1-14H3/t22-,23+/m0/s1
Standard InChI Key: XEMWGCFJEPNZJA-XZOQPEGZSA-N
Associated Targets(Human)
DU-145 (51482 Activities)
TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (864 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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A549 (127892 Activities)
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HCT-116 (91556 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: 647.81 | Molecular Weight (Monoisotopic): 647.3458 | AlogP: 6.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.33 | CX LogD: 7.33 |
| Aromatic Rings: 1 | Heavy Atoms: 47 | QED Weighted: 0.34 | Np Likeness Score: 0.65 |
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):