| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4446315
Max Phase: Preclinical
Molecular Formula: C32H46O5
Molecular Weight: 510.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2[C@H]3O[C@H](CCCCCCC)Cc4cc(O)c(C(=O)O)c(c43)O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(C)C
Standard InChI: InChI=1S/C32H46O5/c1-6-7-8-9-10-11-21-16-20-17-25(33)27(30(34)35)29-26(20)28(36-21)24-13-12-19(2)22-18-31(3,4)23(22)14-15-32(24,5)37-29/h17,21-24,28,33H,2,6-16,18H2,1,3-5H3,(H,34,35)/t21-,22-,23-,24-,28-,32+/m1/s1
Standard InChI Key: LHZSYFPZJFOBJL-TWHBEBAHSA-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: 510.72 | Molecular Weight (Monoisotopic): 510.3345 | AlogP: 7.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.99 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.50 | CX Basic pKa: | CX LogP: 8.50 | CX LogD: 4.98 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.29 | 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):