| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267723
Max Phase: Preclinical
Molecular Formula: C32H46O6
Molecular Weight: 526.71
Associated Items:
Representations
Canonical SMILES: C=C(C)CCC(CC1(CC=C(C)C)C(=O)C(C(CCC)CC(=O)O)=C2O[C@H](C)[C@@H](C)C(=O)C2=C1O)C(=C)C
Standard InChI: InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29-27(28(35)21(8)22(9)38-29)31(37)32(30(26)36,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h14,21-24,37H,2,6,10-13,15-17H2,1,3-5,7-9H3,(H,33,34)/t21-,22-,23?,24?,32?/m1/s1
Standard InChI Key: YJAPDIVWYCOPNE-LUSGHDGPSA-N
Associated Targets(non-human)
Helicobacter pylori 3113 Activities
Molecule Features
| Natural Product: Yes | 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: 526.71 | Molecular Weight (Monoisotopic): 526.3294 | AlogP: 7.43 | #Rotatable Bonds: 13 |
| Polar Surface Area: 100.90 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.24 | CX Basic pKa: | CX LogP: 6.85 | CX LogD: 3.84 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.24 | Np Likeness Score: 2.52 |
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):