| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1916868
Max Phase: Preclinical
Molecular Formula: C9H10N2OS2
Molecular Weight: 226.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC(=S)N/N=C/c1ccc(O)cc1
Standard InChI: InChI=1S/C9H10N2OS2/c1-14-9(13)11-10-6-7-2-4-8(12)5-3-7/h2-6,12H,1H3,(H,11,13)/b10-6+
Standard InChI Key: JJYIZRFPOMCRJR-UXBLZVDNSA-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: 226.33 | Molecular Weight (Monoisotopic): 226.0235 | AlogP: 1.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.12 | CX Basic pKa: 2.43 | CX LogP: 3.07 | CX LogD: 3.06 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.46 | Np Likeness Score: -1.16 |
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):