| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5204853
Max Phase: Preclinical
Molecular Formula: C18H15N3O4S
Molecular Weight: 369.40
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(C(=O)Nc2sccc2C(=O)NC(=O)OCC2CC2)cc1
Standard InChI: InChI=1S/C18H15N3O4S/c19-9-11-3-5-13(6-4-11)15(22)20-17-14(7-8-26-17)16(23)21-18(24)25-10-12-1-2-12/h3-8,12H,1-2,10H2,(H,20,22)(H,21,23,24)
Standard InChI Key: ZVKNQVYEXSQGHB-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: 369.40 | Molecular Weight (Monoisotopic): 369.0783 | AlogP: 3.15 | #Rotatable Bonds: 5 |
| 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: 6.07 | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -1.85 |
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):