| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA500065
Max Phase: Preclinical
Molecular Formula: C12H18N4O2
Molecular Weight: 250.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H]1NC(=O)[C@@H](Cc2cnc[nH]2)NC1=O
Standard InChI: InChI=1S/C12H18N4O2/c1-7(2)3-9-11(17)16-10(12(18)15-9)4-8-5-13-6-14-8/h5-7,9-10H,3-4H2,1-2H3,(H,13,14)(H,15,18)(H,16,17)/t9-,10-/m1/s1
Standard InChI Key: QYFSHTYKVAOVJM-NXEZZACHSA-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: 250.30 | Molecular Weight (Monoisotopic): 250.1430 | AlogP: -0.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.82 | CX Basic pKa: 6.74 | CX LogP: -0.59 | CX LogD: -0.65 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: 0.91 |
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):