| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4593807
Max Phase: Preclinical
Molecular Formula: C14H12BrN3OS
Molecular Weight: 350.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)nc1
Standard InChI: InChI=1S/C14H12BrN3OS/c1-9-2-7-12(16-8-9)17-14(20)18-13(19)10-3-5-11(15)6-4-10/h2-8H,1H3,(H2,16,17,18,19,20)
Standard InChI Key: LTFABJBNOYJDTL-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: 350.24 | Molecular Weight (Monoisotopic): 348.9884 | AlogP: 3.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.69 | CX Basic pKa: 3.38 | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -2.16 |
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):