| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4585376
Max Phase: Preclinical
Molecular Formula: C16H14N4O2S
Molecular Weight: 326.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cnc(NC(=O)CCCOc2cc(C#N)cc(C#N)c2)s1
Standard InChI: InChI=1S/C16H14N4O2S/c1-11-10-19-16(23-11)20-15(21)3-2-4-22-14-6-12(8-17)5-13(7-14)9-18/h5-7,10H,2-4H2,1H3,(H,19,20,21)
Standard InChI Key: PHBHPSWENIIJLO-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: 326.38 | Molecular Weight (Monoisotopic): 326.0837 | AlogP: 2.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.08 | CX Basic pKa: 0.52 | CX LogP: 2.95 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -1.98 |
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):