| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5200135
Max Phase: Preclinical
Molecular Formula: C41H55NO8
Molecular Weight: 689.89
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1C2=C(Oc3c1c(OCCCN1CCOCC1)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/C41H55NO8/c1-21(2)25-27-23(48-17-13-14-42-15-18-47-19-16-42)20-24-28(31(27)50-35-30(25)33(44)39(7,8)37(46)41(35,11)12)26(22(3)4)29-32(43)38(5,6)36(45)40(9,10)34(29)49-24/h20-22,25-26H,13-19H2,1-12H3/t25-,26+/m0/s1
Standard InChI Key: AGPSXSDVBHYUEL-IZZNHLLZSA-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: 689.89 | Molecular Weight (Monoisotopic): 689.3928 | AlogP: 6.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.44 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.25 | CX LogP: 8.07 | CX LogD: 8.04 |
| Aromatic Rings: 1 | Heavy Atoms: 50 | QED Weighted: 0.22 | Np Likeness Score: 0.53 |
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):