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ID: ALA4516069
Max Phase: Preclinical
Molecular Formula: C16H26O4
Molecular Weight: 282.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1/C=C(\C)C[C@H](O)[C@]2(O)[C@H](CC2(C)C)/C(CO)=C\1
Standard InChI: InChI=1S/C16H26O4/c1-10-5-12(20-4)7-11(9-17)13-8-15(2,3)16(13,19)14(18)6-10/h5,7,12-14,17-19H,6,8-9H2,1-4H3/b10-5+,11-7-/t12-,13-,14+,16-/m1/s1
Standard InChI Key: IHRCOSCEJNPLSF-NNCCAFICSA-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: 282.38 | Molecular Weight (Monoisotopic): 282.1831 | AlogP: 1.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.21 | CX Basic pKa: | CX LogP: 0.59 | CX LogD: 0.59 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: 2.40 |
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):