| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3217988
Max Phase: Preclinical
Molecular Formula: C23H33NO5
Molecular Weight: 403.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2c(c1)N(CCCC[C@H]1CCC[C@]3(CC[C@H](C)O3)O1)C(=O)C2
Standard InChI: InChI=1S/C23H33NO5/c1-16-9-11-23(28-16)10-6-8-17(29-23)7-4-5-12-24-20-13-18(26-2)14-21(27-3)19(20)15-22(24)25/h13-14,16-17H,4-12,15H2,1-3H3/t16-,17-,23+/m0/s1
Standard InChI Key: WSQLLNUEORDFOP-HKARXFIJSA-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: 403.52 | Molecular Weight (Monoisotopic): 403.2359 | AlogP: 4.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.41 | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: 0.61 |
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):