| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171896
Max Phase: Preclinical
Molecular Formula: C16H13N3O4S
Molecular Weight: 343.36
Associated Items:
Representations
Canonical SMILES: CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C#N)cc1
Standard InChI: InChI=1S/C16H13N3O4S/c1-2-23-16(22)19-14(21)12-7-8-24-15(12)18-13(20)11-5-3-10(9-17)4-6-11/h3-8H,2H2,1H3,(H,18,20)(H,19,21,22)
Standard InChI Key: PINLWZPGESFBGN-UHFFFAOYSA-N
Associated Targets(non-human)
FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase 247 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: | 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: 343.36 | Molecular Weight (Monoisotopic): 343.0627 | AlogP: 2.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.29 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.08 | CX Basic pKa: | CX LogP: 3.33 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.89 | Np Likeness Score: -2.04 |
References
| 1. Liu J, Dai H, Wang B, Liu H, Tian Z, Zhang Y.. (2022) Exploring disordered loops in DprE1 provides a functional site to combat drug-resistance in Mycobacterium strains., 227 [PMID:34700267] [10.1016/j.ejmech.2021.113932] |
Source
Source(1):