| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197013
Max Phase: Preclinical
Molecular Formula: C23H34N2O6
Molecular Weight: 434.53
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(cc1C)n(C[C@H](O)[C@H](O)[C@H](O)CO)c(=O)c(=O)n2CCC1CCCCC1
Standard InChI: InChI=1S/C23H34N2O6/c1-14-10-17-18(11-15(14)2)25(12-19(27)21(29)20(28)13-26)23(31)22(30)24(17)9-8-16-6-4-3-5-7-16/h10-11,16,19-21,26-29H,3-9,12-13H2,1-2H3/t19-,20+,21-/m0/s1
Standard InChI Key: OIPSJTIPVDNXJB-HBMCJLEFSA-N
Associated Targets(non-human)
Salmonella enterica 1497 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: 434.53 | Molecular Weight (Monoisotopic): 434.2417 | AlogP: 0.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 124.92 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.85 | CX Basic pKa: | CX LogP: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: 0.12 |
References
| 1. Shingare RD, MacMillan JB, Reddy DS.. (2022) Antibiotic natural product hunanamycin A: Lead identification towards anti-Salmonella agents., 236 [PMID:35421661] [10.1016/j.ejmech.2022.114245] |
Source
Source(1):