| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5172304
Max Phase: Preclinical
Molecular Formula: C8H11N5S
Molecular Weight: 209.28
Associated Items:
Representations
Canonical SMILES: NCCc1cn(Cc2cscn2)nn1
Standard InChI: InChI=1S/C8H11N5S/c9-2-1-7-3-13(12-11-7)4-8-5-14-6-10-8/h3,5-6H,1-2,4,9H2
Standard InChI Key: JHXGYHPAVQQKDU-UHFFFAOYSA-N
Associated Targets(non-human)
murA UDP-N-acetylglucosamine 1-carboxyvinyltransferase (389 Activities)
rep Replicase polyprotein 1ab (11336 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ddlB D-alanylalanine synthetase (66 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 209.28 | Molecular Weight (Monoisotopic): 209.0735 | AlogP: 0.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.62 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.45 | CX LogP: -0.07 | CX LogD: -2.08 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.79 | Np Likeness Score: -2.55 |
References
| 1. Proj M, Hrast M, Knez D, Bozovičar K, Grabrijan K, Meden A, Gobec S, Frlan R.. (2022) Fragment-Sized Thiazoles in Fragment-Based Drug Discovery Campaigns: Friend or Foe?, 13 (12.0): [PMID:36518695] [10.1021/acsmedchemlett.2c00429] |
Source
Source(1):