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ID: ALA5200489
Max Phase: Preclinical
Molecular Formula: C19H18N2O5S
Molecular Weight: 386.43
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(C(=O)Nc2sccc2C(=O)NC(=O)OCC2CC2)cc1
Standard InChI: InChI=1S/C19H18N2O5S/c1-11(22)13-4-6-14(7-5-13)16(23)20-18-15(8-9-27-18)17(24)21-19(25)26-10-12-2-3-12/h4-9,12H,2-3,10H2,1H3,(H,20,23)(H,21,24,25)
Standard InChI Key: UAQJKJZYHBFAKO-UHFFFAOYSA-N
Associated Targets(non-human)
FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase 247 Activities
Mycobacterium tuberculosis 203094 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: 386.43 | Molecular Weight (Monoisotopic): 386.0936 | AlogP: 3.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.57 | 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: 3.46 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -1.43 |
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):