| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4558379
Max Phase: Preclinical
Molecular Formula: C13H12IN3O3
Molecular Weight: 385.16
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc(Nc2ccc(I)cc2)nc1O
Standard InChI: InChI=1S/C13H12IN3O3/c1-2-20-12(19)10-7-15-13(17-11(10)18)16-9-5-3-8(14)4-6-9/h3-7H,2H2,1H3,(H2,15,16,17,18)
Standard InChI Key: WESMCEZQDMBQNM-UHFFFAOYSA-N
Associated Targets(non-human)
Burkholderia thailandensis 182 Activities
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Bacillus cereus 7522 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 385.16 | Molecular Weight (Monoisotopic): 384.9923 | AlogP: 2.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.95 | CX Basic pKa: | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -1.67 |
References
| 1. Watkins SM, Ghose D, Blain JM, Grote DL, Luan CH, Clare M, Meganathan R, Horn JR, Hagen TJ.. (2019) Antibacterial activity of 2-amino-4-hydroxypyrimidine-5-carboxylates and binding to Burkholderia pseudomallei 2-C-methyl-d-erythritol-2,4-cyclodiphosphate synthase., 29 (20): [PMID:31521478] [10.1016/j.bmcl.2019.126660] |
Source
Source(1):