| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA454474
Max Phase: Preclinical
Molecular Formula: C11H18N2O2
Molecular Weight: 210.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C1=O
Standard InChI: InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9+/m1/s1
Standard InChI Key: ZDACRNZBFJOLTC-HLTSFMKQSA-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: 210.28 | Molecular Weight (Monoisotopic): 210.1368 | AlogP: 0.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.43 | CX Basic pKa: | CX LogP: 0.53 | CX LogD: 0.53 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.72 | Np Likeness Score: 1.47 |
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):