| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4558058
Max Phase: Preclinical
Molecular Formula: C16H19N3O3S
Molecular Weight: 333.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1cnc(NC(=O)CCCOc2ccccc2)s1
Standard InChI: InChI=1S/C16H19N3O3S/c1-19(2)15(21)13-11-17-16(23-13)18-14(20)9-6-10-22-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,17,18,20)
Standard InChI Key: AXOCPUKLGUUSDS-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 |
|---|
Properties
| Molecular Weight: 333.41 | Molecular Weight (Monoisotopic): 333.1147 | AlogP: 2.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.87 | CX Basic pKa: | CX LogP: 2.03 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -1.93 |
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):