| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA414835
Max Phase: Preclinical
Molecular Formula: C29H45N7O12
Molecular Weight: 683.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@@H](N)CCCN(O)C(C)=O)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
Standard InChI: InChI=1S/C29H45N7O12/c1-17(37)34(46)14-4-7-22(30)26(41)31-23(8-5-15-35(47)18(2)38)27(42)32-24(9-6-16-36(48)19(3)39)28(43)33-25(29(44)45)20-10-12-21(40)13-11-20/h10-13,22-25,40,46-48H,4-9,14-16,30H2,1-3H3,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/t22-,23-,24-,25+/m0/s1
Standard InChI Key: RIMQEXLYYJJLRV-OJJQZRKESA-N
Associated Targets(non-human)
Shigella flexneri 1836 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: 683.72 | Molecular Weight (Monoisotopic): 683.3126 | AlogP: -1.02 | #Rotatable Bonds: 20 |
| Polar Surface Area: 292.47 | Molecular Species: ACID | HBA: 12 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.47 | CX Basic pKa: 7.58 | CX LogP: -5.67 | CX LogD: -5.92 |
| Aromatic Rings: 1 | Heavy Atoms: 48 | QED Weighted: 0.06 | Np Likeness Score: 0.24 |
References
| 1. Dolence EK, Lin CE, Miller MJ, Payne SM.. (1991) Synthesis and siderophore activity of albomycin-like peptides derived from N5-acetyl-N5-hydroxy-L-ornithine., 34 (3): [PMID:1825849] [10.1021/jm00107a013] |
Source
Source(1):