| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4559333
Max Phase: Preclinical
Molecular Formula: C13H13ClN2O2S
Molecular Weight: 296.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCCOc1ccccc1)Nc1ncc(Cl)s1
Standard InChI: InChI=1S/C13H13ClN2O2S/c14-11-9-15-13(19-11)16-12(17)7-4-8-18-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,15,16,17)
Standard InChI Key: USCYPPPGRYWDHZ-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
Human immunodeficiency virus type 1 Tat protein 1183 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: Unknown | 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 |
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Properties
| Molecular Weight: 296.78 | Molecular Weight (Monoisotopic): 296.0386 | AlogP: 3.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.97 | CX Basic pKa: | CX LogP: 3.37 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -1.77 |
References
| 1. Nguyen W, Jacobson J, Jarman KE, Jousset Sabroux H, Harty L, McMahon J, Lewin SR, Purcell DF, Sleebs BE.. (2019) Identification of 5-Substituted 2-Acylaminothiazoles That Activate Tat-Mediated Transcription in HIV-1 Latency Models., 62 (10): [PMID:30973727] [10.1021/acs.jmedchem.9b00462] |
Source
Source(1):