| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2407602
Max Phase: Preclinical
Molecular Formula: C12H13N3O3
Molecular Weight: 247.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)Cc1cc([N+](=O)[O-])c2cccnc2c1O
Standard InChI: InChI=1S/C12H13N3O3/c1-14(2)7-8-6-10(15(17)18)9-4-3-5-13-11(9)12(8)16/h3-6,16H,7H2,1-2H3
Standard InChI Key: CYHUPYHLOMPCBS-UHFFFAOYSA-N
Associated Targets(non-human)
Burkholderia thailandensis 182 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: 247.25 | Molecular Weight (Monoisotopic): 247.0957 | AlogP: 1.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.50 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.42 | CX Basic pKa: 9.22 | CX LogP: 0.44 | CX LogD: 0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -1.24 |
References
| 1. Wangtrakuldee P, Byrd MS, Campos CG, Henderson MW, Zhang Z, Clare M, Masoudi A, Myler PJ, Horn JR, Cotter PA, Hagen TJ.. (2013) Discovery of Inhibitors of Burkholderia pseudomallei Methionine Aminopeptidase with Antibacterial Activity., 4 (8): [PMID:24376907] [10.1021/ml400034m] |
Source
Source(1):