| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4446927
Max Phase: Preclinical
Molecular Formula: C11H8BrN3OS2
Molecular Weight: 342.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC(=S)Nc1nccs1)c1ccc(Br)cc1
Standard InChI: InChI=1S/C11H8BrN3OS2/c12-8-3-1-7(2-4-8)9(16)14-10(17)15-11-13-5-6-18-11/h1-6H,(H2,13,14,15,16,17)
Standard InChI Key: WIBJXIJFGINJER-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity protein phosphatase 1 78 Activities
Dual specificity protein phosphatase 3 1161 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 |
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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: 342.24 | Molecular Weight (Monoisotopic): 340.9292 | AlogP: 3.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 0.02 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -2.57 |
References
| 1. Yeon Kim B, Hee Yoon J, Kim M, Nyoung Kim J, Park H, Eon Ryu S, Lee S.. (2019) Synthesis and biological evaluation of acylthiourea against DUSP1 inhibition., 29 (14): [PMID:31103445] [10.1016/j.bmcl.2019.05.021] |
Source
Source(1):