| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5172070
Max Phase: Preclinical
Molecular Formula: C17H14N4O4S
Molecular Weight: 370.39
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(C(=O)Nc2sccc2C(=O)NC(=O)OCC2CC2)nc1
Standard InChI: InChI=1S/C17H14N4O4S/c18-7-11-3-4-13(19-8-11)15(23)20-16-12(5-6-26-16)14(22)21-17(24)25-9-10-1-2-10/h3-6,8,10H,1-2,9H2,(H,20,23)(H,21,22,24)
Standard InChI Key: FOZKRZBWPFXVGA-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 |
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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: 370.39 | Molecular Weight (Monoisotopic): 370.0736 | AlogP: 2.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.18 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.07 | CX Basic pKa: | CX LogP: 2.92 | CX LogD: 1.67 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: -2.10 |
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):