| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176415
Max Phase: Preclinical
Molecular Formula: C24H27NO7
Molecular Weight: 441.48
Associated Items:
Representations
Canonical SMILES: C[C@]12CC34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
Standard InChI: InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24?/m1/s1
Standard InChI Key: CSOMAHTTWTVBFL-AMPMPRDPSA-N
Associated Targets(non-human)
3-oxoacyl-[acyl-carrier-protein] synthase 2 80 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: 441.48 | Molecular Weight (Monoisotopic): 441.1788 | AlogP: 3.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 133.16 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.96 | CX Basic pKa: | CX LogP: 3.24 | CX LogD: -0.25 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: 2.65 |
References
| 1. Troudi A, Pagès JM, Brunel JM.. (2021) Chemical Highlights Supporting the Role of Lipid A in Efficient Biological Adaptation of Gram-Negative Bacteria to External Stresses., 64 (4.0): [PMID:33538159] [10.1021/acs.jmedchem.0c02185] |
Source
Source(1):