| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3217986
Max Phase: Preclinical
Molecular Formula: C24H35NO4
Molecular Weight: 401.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2ccn(CCCCC[C@H]3CCC[C@]4(CC[C@H](C)O4)O3)c2c1
Standard InChI: InChI=1S/C24H35NO4/c1-18-10-13-24(28-18)12-7-9-19(29-24)8-5-4-6-14-25-15-11-21-22(25)16-20(26-2)17-23(21)27-3/h11,15-19H,4-10,12-14H2,1-3H3/t18-,19-,24+/m0/s1
Standard InChI Key: DDQUTDGKOGEREW-AXHZCLLHSA-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: 401.55 | Molecular Weight (Monoisotopic): 401.2566 | AlogP: 5.68 | #Rotatable Bonds: 8 |
| 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: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: 0.45 |
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):