| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4460074
Max Phase: Preclinical
Molecular Formula: C21H13BrClN3O2S
Molecular Weight: 486.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(Br)cc1
Standard InChI: InChI=1S/C21H13BrClN3O2S/c22-14-6-4-12(5-7-14)19(27)26-21(29)24-16-3-1-2-13(10-16)20-25-17-11-15(23)8-9-18(17)28-20/h1-11H,(H2,24,26,27,29)
Standard InChI Key: PNCUEUQQNCIGKN-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: 486.78 | Molecular Weight (Monoisotopic): 484.9600 | AlogP: 6.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.14 | CX Basic pKa: | CX LogP: 6.35 | CX LogD: 6.35 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -2.19 |
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):