| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5291162
Max Phase: Preclinical
Molecular Formula: C27H27NO10S
Molecular Weight: 557.58
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2Oc3cc(/C=C/c4cc(O)cc(O)c4)ccc3O[C@H]2CNC(=O)S(C)(=O)=O)cc(OC)c1O
Standard InChI: InChI=1S/C27H27NO10S/c1-35-22-11-17(12-23(36-2)25(22)31)26-24(14-28-27(32)39(3,33)34)37-20-7-6-15(10-21(20)38-26)4-5-16-8-18(29)13-19(30)9-16/h4-13,24,26,29-31H,14H2,1-3H3,(H,28,32)/b5-4+/t24-,26-/m0/s1
Standard InChI Key: RQYQIHOSTGPLRV-MMMMTLQSSA-N
Associated Targets(Human)
HT-29 (80576 Activities)
HCT-116 (91556 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: | 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: 557.58 | Molecular Weight (Monoisotopic): 557.1356 | AlogP: 3.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 160.85 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.57 | CX Basic pKa: | CX LogP: 3.08 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.32 | Np Likeness Score: 0.79 |
References
| 1. Yao L, Cai W, Chen S, Wang A, Wang X, Zhao C, Shou C, Jia Y.. (2023) Design, syntheses and biological evaluation of natural product aiphanol derivatives and analogues: Discovery of potent anticancer agents., 90 [PMID:37182611] [10.1016/j.bmcl.2023.129326] |
Source
Source(1):