| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4516090
Max Phase: Preclinical
Molecular Formula: C26H42O7
Molecular Weight: 466.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(C(=O)OCCCC)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@](C)(O2)[C@@H](OC(C)=O)CC[C@]2(C)O[C@H]2C1
Standard InChI: InChI=1S/C26H42O7/c1-7-8-15-30-23(28)17(2)19-9-12-24(4,29)20-10-13-25(5,32-20)21(31-18(3)27)11-14-26(6)22(16-19)33-26/h19-22,29H,2,7-16H2,1,3-6H3/t19-,20+,21+,22+,24-,25+,26+/m1/s1
Standard InChI Key: UYMGBMQCXXRXAW-JEVRKADHSA-N
Associated Targets(Human)
A549 (127892 Activities)
HT-29 (80576 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SNU-398 (481 Activities)
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CAPAN-1 (772 Activities)
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Associated Targets(non-human)
RAW264.7 (28094 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 |
|---|
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: 466.62 | Molecular Weight (Monoisotopic): 466.2931 | AlogP: 4.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: 2.39 |
References
| 1. Wu Q, Li XW, Li H, Yao LG, Tang W, Miao ZH, Wang H, Guo YW.. (2019) Bioactive polyoxygenated cembranoids from a novel Hainan chemotype of the soft coral Sinularia flexibilis., 29 (2): [PMID:30528697] [10.1016/j.bmcl.2018.12.004] |
Source
Source(1):