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ID: ALA5197700
Max Phase: Preclinical
Molecular Formula: C19H17N3O4S2
Molecular Weight: 415.50
Associated Items:
Representations
Canonical SMILES: O=C(NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1)OCC1CCC1
Standard InChI: InChI=1S/C19H17N3O4S2/c23-15(22-19(25)26-10-11-4-3-5-11)12-8-9-27-17(12)21-16(24)18-20-13-6-1-2-7-14(13)28-18/h1-2,6-9,11H,3-5,10H2,(H,21,24)(H,22,23,25)
Standard InChI Key: BHJVIMROKPCEQY-UHFFFAOYSA-N
Associated Targets(non-human)
FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase 247 Activities
Mycobacterium tuberculosis 203094 Activities
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Mycobacterium tuberculosis variant bovis 1746 Activities
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Mycolicibacterium smegmatis 8003 Activities
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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: 415.50 | Molecular Weight (Monoisotopic): 415.0660 | AlogP: 4.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.39 | Molecular Species: ACID | HBA: 7 | 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: 4.86 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.97 |
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):