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ID: ALA4454533
Max Phase: Preclinical
Molecular Formula: C20H30O6
Molecular Weight: 366.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1/C=C(\C)C[C@H](OC(C)=O)[C@]2(O)[C@H](CC2(C)C)/C(COC(C)=O)=C\1
Standard InChI: InChI=1S/C20H30O6/c1-12-7-16(24-6)9-15(11-25-13(2)21)17-10-19(4,5)20(17,23)18(8-12)26-14(3)22/h7,9,16-18,23H,8,10-11H2,1-6H3/b12-7+,15-9-/t16-,17-,18+,20-/m1/s1
Standard InChI Key: FRTNTHULAHAURD-MMZKSJDESA-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)
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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: 366.45 | Molecular Weight (Monoisotopic): 366.2042 | AlogP: 2.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.28 | CX Basic pKa: | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: 2.00 |
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):