| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA140971
Max Phase: Preclinical
Molecular Formula: C9H5BrN2O3
Molecular Weight: 269.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(Br)c(O)c2ncccc12
Standard InChI: InChI=1S/C9H5BrN2O3/c10-6-4-7(12(14)15)5-2-1-3-11-8(5)9(6)13/h1-4,13H
Standard InChI Key: ZHAQCRBRMYTJHJ-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus niger (16508 Activities)
Aspergillus oryzae (433 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichoderma viride (1263 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichophyton benhamiae (1686 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Albifimbria verrucaria (26 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 269.05 | Molecular Weight (Monoisotopic): 267.9484 | AlogP: 2.61 | #Rotatable Bonds: 1 |
| Polar Surface Area: 76.26 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.63 | CX Basic pKa: 1.16 | CX LogP: 2.54 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.64 | Np Likeness Score: -0.98 |
References
| 1. Lukovits I, Lopata A.. (1980) Decomposition of pharmacological activity indices into mutually independent components using principal component analysis., 23 (4): [PMID:7381845] [10.1021/jm00178a018] |
Source
Source(1):