| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3402801
Max Phase: Preclinical
Molecular Formula: C8H8BrNO2S2
Molecular Weight: 214.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1sc2ccsc2[n+]1CC(=O)O.[Br-]
Standard InChI: InChI=1S/C8H7NO2S2.BrH/c1-5-9(4-7(10)11)8-6(13-5)2-3-12-8;/h2-3H,4H2,1H3;1H
Standard InChI Key: VRDSREGYECALQH-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus anthracis 2936 Activities
Yersinia pestis 750 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: 214.29 | Molecular Weight (Monoisotopic): 213.9991 | AlogP: 1.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.18 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.53 | CX Basic pKa: | CX LogP: -2.54 | CX LogD: -2.77 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.77 | Np Likeness Score: -0.69 |
References
| 1. Kim A, Wolf NM, Zhu T, Johnson ME, Deng J, Cook JL, Fung LW.. (2015) Identification of Bacillus anthracis PurE inhibitors with antimicrobial activity., 23 (7): [PMID:25737087] [10.1016/j.bmc.2015.02.016] |
Source
Source(1):