| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5205192
Max Phase: Preclinical
Molecular Formula: C20H19N3O4S2
Molecular Weight: 429.52
Associated Items:
Representations
Canonical SMILES: O=C(NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1)OCC1CCCC1
Standard InChI: InChI=1S/C20H19N3O4S2/c24-16(23-20(26)27-11-12-5-1-2-6-12)13-9-10-28-18(13)22-17(25)19-21-14-7-3-4-8-15(14)29-19/h3-4,7-10,12H,1-2,5-6,11H2,(H,22,25)(H,23,24,26)
Standard InChI Key: CAIQXKXGRLEXPE-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: 429.52 | Molecular Weight (Monoisotopic): 429.0817 | AlogP: 4.67 | #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: 5.31 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.92 |
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):