| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1916864
Max Phase: Preclinical
Molecular Formula: C8H9N3O3
Molecular Weight: 195.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NO)N/N=C/c1ccc(O)cc1
Standard InChI: InChI=1S/C8H9N3O3/c12-7-3-1-6(2-4-7)5-9-10-8(13)11-14/h1-5,12,14H,(H2,10,11,13)/b9-5+
Standard InChI Key: BNSXEFNUVCEJPE-WEVVVXLNSA-N
Associated Targets(non-human)
Yersinia pestis 750 Activities
Mycobacterium tuberculosis 203094 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: 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 |
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Properties
| Molecular Weight: 195.18 | Molecular Weight (Monoisotopic): 195.0644 | AlogP: 0.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.93 | CX Basic pKa: 1.37 | CX LogP: 0.47 | CX LogD: 0.46 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.31 | Np Likeness Score: -0.88 |
References
| 1. Ferreras JA, Gupta A, Amin ND, Basu A, Sinha BN, Worgall S, Jayaprakash V, Quadri LE.. (2011) Chemical scaffolds with structural similarities to siderophores of nonribosomal peptide-polyketide origin as novel antimicrobials against Mycobacterium tuberculosis and Yersinia pestis., 21 (21): [PMID:21940166] [10.1016/j.bmcl.2011.08.052] |
Source
Source(1):