| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286625
Max Phase: Preclinical
Molecular Formula: C30H48O3
Molecular Weight: 456.71
Associated Items:
Representations
Canonical SMILES: C/C(=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(=O)O
Standard InChI: InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,24-,25-,28+,29-,30+/m0/s1
Standard InChI Key: KGELVXQPIUKGCO-KXQRDGDESA-N
Associated Targets(non-human)
Helicobacter pylori 3113 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 456.71 | Molecular Weight (Monoisotopic): 456.3603 | AlogP: 7.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.62 | CX Basic pKa: | CX LogP: 6.90 | CX LogD: 4.19 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: 3.38 |
References
| 1. Ghobadi E, Ghanbarimasir Z, Emami S.. (2021) A review on the structures and biological activities of anti-Helicobacter pylori agents., 223 [PMID:34218084] [10.1016/j.ejmech.2021.113669] |
Source
Source(1):