| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3217987
Max Phase: Preclinical
Molecular Formula: C27H41NO4
Molecular Weight: 443.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2ccn(CCCCCCCC[C@H]3CCC[C@]4(CC[C@H](C)O4)O3)c2c1
Standard InChI: InChI=1S/C27H41NO4/c1-21-13-16-27(31-21)15-10-12-22(32-27)11-8-6-4-5-7-9-17-28-18-14-24-25(28)19-23(29-2)20-26(24)30-3/h14,18-22H,4-13,15-17H2,1-3H3/t21-,22-,27+/m0/s1
Standard InChI Key: DTTZGTACYFKBMA-BCQCSXDESA-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: 443.63 | Molecular Weight (Monoisotopic): 443.3036 | AlogP: 6.85 | #Rotatable Bonds: 11 |
| Polar Surface Area: 41.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.52 | CX LogD: 6.52 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: 0.41 |
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):