| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4448373
Max Phase: Preclinical
Molecular Formula: C33H48O9
Molecular Weight: 588.74
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(/CO)[C@H]2CC(C)(C)[C@]2(O)[C@@H](O)C[C@]1(C)O3
Standard InChI: InChI=1S/C33H48O9/c1-6-7-8-9-10-11-20-12-18-13-22(35)26(30(37)38)28-25(18)29(41-20)27-23(40-5)14-19(17-34)21-15-31(2,3)33(21,39)24(36)16-32(27,4)42-28/h13-14,20-21,23-24,27,29,34-36,39H,6-12,15-17H2,1-5H3,(H,37,38)/b19-14-/t20-,21-,23+,24+,27-,29+,32+,33-/m1/s1
Standard InChI Key: WUUHSTNBLLDBED-NLXSCCDYSA-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: 588.74 | Molecular Weight (Monoisotopic): 588.3298 | AlogP: 4.68 | #Rotatable Bonds: 9 |
| Polar Surface Area: 145.91 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.50 | CX Basic pKa: | CX LogP: 4.60 | CX LogD: 1.09 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.21 | Np Likeness Score: 2.32 |
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):