| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA460332
Max Phase: Preclinical
Molecular Formula: C14H16N2O3
Molecular Weight: 260.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)N2C[C@H](O)C[C@H]12
Standard InChI: InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18)/t10-,11-,12-/m1/s1
Standard InChI Key: PYQJYHACQOBZLF-IJLUTSLNSA-N
Associated Targets(non-human)
Vibrio anguillarum 183 Activities
Molecule Features
| Natural Product: Yes | 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: 260.29 | Molecular Weight (Monoisotopic): 260.1161 | AlogP: -0.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.14 | CX Basic pKa: | CX LogP: -0.29 | CX LogD: -0.29 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: 0.89 |
References
| 1. Fdhila F, Vázquez V, Sánchez JL, Riguera R.. (2003) dd-diketopiperazines: antibiotics active against Vibrio anguillarum isolated from marine bacteria associated with cultures of Pecten maximus., 66 (10): [PMID:14575426] [10.1021/np030233e] |
Source
Source(1):