| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3217990
Max Phase: Preclinical
Molecular Formula: C27H41NO5
Molecular Weight: 459.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2c(c1)N(CCCCCCCC[C@H]1CCC[C@]3(CC[C@H](C)O3)O1)C(=O)C2
Standard InChI: InChI=1S/C27H41NO5/c1-20-13-15-27(32-20)14-10-12-21(33-27)11-8-6-4-5-7-9-16-28-24-17-22(30-2)18-25(31-3)23(24)19-26(28)29/h17-18,20-21H,4-16,19H2,1-3H3/t20-,21-,27+/m0/s1
Standard InChI Key: FWQRTBMMVKACQB-NOMHHCBYSA-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: 459.63 | Molecular Weight (Monoisotopic): 459.2985 | AlogP: 5.79 | #Rotatable Bonds: 11 |
| Polar Surface Area: 57.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.41 | CX Basic pKa: | CX LogP: 5.16 | CX LogD: 5.16 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: 0.56 |
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):