| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3978318
Max Phase: Preclinical
Molecular Formula: C15H17BrN4O4S
Molecular Weight: 429.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1
Standard InChI: InChI=1S/C15H17BrN4O4S/c1-20(25(22,23)13-7-10(16)8-18-15(13)17)9-14(21)19-11-3-5-12(24-2)6-4-11/h3-8H,9H2,1-2H3,(H2,17,18)(H,19,21)
Standard InChI Key: HMNYMNWOUAJOIH-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrolipoyl dehydrogenase 124 Activities
Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex 54 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: Small molecule | 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: 429.30 | Molecular Weight (Monoisotopic): 428.0154 | AlogP: 1.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.05 | CX Basic pKa: 1.26 | CX LogP: 1.10 | CX LogD: 1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.80 |
References
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source
Source(1):