| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1836122
Max Phase: Preclinical
Molecular Formula: C9H11NO5
Molecular Weight: 213.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc([C@@H](O)[C@H](O)CO)cc1
Standard InChI: InChI=1S/C9H11NO5/c11-5-8(12)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,11-13H,5H2/t8-,9-/m1/s1
Standard InChI Key: IUZVZBIQZKBWCC-RKDXNWHRSA-N
Associated Targets(non-human)
Proteus mirabilis 3894 Activities
Bacillus subtilis 32866 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 |
|---|
Properties
| Molecular Weight: 213.19 | Molecular Weight (Monoisotopic): 213.0637 | AlogP: -0.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: | CX LogP: -0.11 | CX LogD: -0.11 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.48 | Np Likeness Score: 0.11 |
References
| 1. Hao X, Nguyen T, Kearns DB, Arpin CC, Fall R, Sammakia T.. (2011) New inhibitors of colony spreading in Bacillus subtilis and Bacillus anthracis., 21 (18): [PMID:21784632] [10.1016/j.bmcl.2011.06.082] |
Source
Source(1):