| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA344218
Max Phase: Preclinical
Molecular Formula: C22H19NO7S
Molecular Weight: 441.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)/C(=N/CCS(=O)(=O)O)C=C3O
Standard InChI: InChI=1S/C22H19NO7S/c1-22-4-2-3-11-10-30-21(18(11)22)20(26)14-7-12-13(8-15(14)22)19(25)16(9-17(12)24)23-5-6-31(27,28)29/h7-10,24H,2-6H2,1H3,(H,27,28,29)/b23-16+/t22-/m0/s1
Standard InChI Key: MHNKCROOXKIGJA-MWLMUJSGSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
TOP2A Tclin DNA topoisomerase II (1334 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
XRS6 (17 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: Small molecule | 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: 441.46 | Molecular Weight (Monoisotopic): 441.0882 | AlogP: 2.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 134.24 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.83 | CX Basic pKa: 2.18 | CX LogP: 1.03 | CX LogD: -1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: 1.78 |
References
| 1. Concepción GP, Foderaro TA, Eldredge GS, Lobkovsky E, Clardy J, Barrows LR, Ireland CM.. (1995) Topoisomerase II-mediated DNA cleavage by adocia- and xestoquinones from the Philippine sponge Xestospongia sp., 38 (22): [PMID:7473578] [10.1021/jm00022a016] |
Source
Source(1):