| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4564065
Max Phase: Preclinical
Molecular Formula: C15H15F3N2O2S
Molecular Weight: 344.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cnc(NC(=O)CCCOc2ccc(C(F)(F)F)cc2)s1
Standard InChI: InChI=1S/C15H15F3N2O2S/c1-10-9-19-14(23-10)20-13(21)3-2-8-22-12-6-4-11(5-7-12)15(16,17)18/h4-7,9H,2-3,8H2,1H3,(H,19,20,21)
Standard InChI Key: FWAZEKBHVCMYAC-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 |
|---|
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: 344.36 | Molecular Weight (Monoisotopic): 344.0806 | AlogP: 4.27 | #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: 8.08 | CX Basic pKa: 0.52 | CX LogP: 4.12 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -2.03 |
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):