| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4517534
Max Phase: Preclinical
Molecular Formula: C37H52O11
Molecular Weight: 672.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCC[C@@H]1Cc2cc(O)c(C(=O)O)c3c2[C@H](O1)[C@H]1[C@@H](OC)/C=C(/COC(C)=O)[C@H]2CC(C)(C)[C@]2(O)[C@@H](OC(C)=O)C[C@]1(C)O3
Standard InChI: InChI=1S/C37H52O11/c1-8-9-10-11-12-13-24-14-22-15-26(40)30(34(41)42)32-29(22)33(47-24)31-27(44-7)16-23(19-45-20(2)38)25-17-35(4,5)37(25,43)28(46-21(3)39)18-36(31,6)48-32/h15-16,24-25,27-28,31,33,40,43H,8-14,17-19H2,1-7H3,(H,41,42)/b23-16-/t24-,25-,27+,28+,31-,33+,36+,37-/m1/s1
Standard InChI Key: LBYZUTZQBFMUBR-GNPQYGBESA-N
Associated Targets(Human)
A549 (127892 Activities)
HCT-116 (91556 Activities)
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MCF7 (126967 Activities)
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TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
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Associated Targets(non-human)
topA DNA topoisomerase 1 (19 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: Unknown | 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: 672.81 | Molecular Weight (Monoisotopic): 672.3510 | AlogP: 5.82 | #Rotatable Bonds: 11 |
| Polar Surface Area: 158.05 | Molecular Species: ACID | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.50 | CX Basic pKa: | CX LogP: 5.48 | CX LogD: 1.97 |
| Aromatic Rings: 1 | Heavy Atoms: 48 | QED Weighted: 0.15 | Np Likeness Score: 2.15 |
References
| 1. Otake K, Yamada K, Miura K, Sasazawa Y, Miyazaki S, Niwa Y, Ogura A, Takao KI, Simizu S.. (2019) Identification of topoisomerases as molecular targets of cytosporolide C and its analog., 27 (15): [PMID:31204230] [10.1016/j.bmc.2019.06.014] |
Source
Source(1):