| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3217992
Max Phase: Preclinical
Molecular Formula: C27H40O6
Molecular Weight: 460.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2c(c1)[C@@H](CCCCCCCC[C@H]1CCC[C@]3(CC[C@H](C)O3)O1)OC2=O
Standard InChI: InChI=1S/C27H40O6/c1-19-14-16-27(32-19)15-10-12-20(33-27)11-8-6-4-5-7-9-13-23-22-17-21(29-2)18-24(30-3)25(22)26(28)31-23/h17-20,23H,4-16H2,1-3H3/t19-,20-,23+,27+/m0/s1
Standard InChI Key: WEZVPCGOCMDIJP-VADHLWMVSA-N
Associated Targets(non-human)
Helicobacter pylori 3113 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
Properties
| Molecular Weight: 460.61 | Molecular Weight (Monoisotopic): 460.2825 | AlogP: 6.50 | #Rotatable Bonds: 11 |
| Polar Surface Area: 63.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.64 | CX Basic pKa: | CX LogP: 6.26 | CX LogD: 6.26 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: 1.37 |
References
| 1. Dimitrov I, Furkert DP, Fraser JD, Radcliff FJ, Finch O, Brimble MA. (2012) Synthesis and anti-Helicobacter pylori activity of analogues of spirolaxine methyl ether, 3 (8): [10.1039/C2MD00314G] |
Source
Source(1):