| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4542577
Max Phase: Preclinical
Molecular Formula: C22H15BrClN3O2S
Molecular Weight: 500.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc(Br)cc4)ccc3Cl)nc2c1
Standard InChI: InChI=1S/C22H15BrClN3O2S/c1-12-2-9-19-18(10-12)26-21(29-19)16-11-15(7-8-17(16)24)25-22(30)27-20(28)13-3-5-14(23)6-4-13/h2-11H,1H3,(H2,25,27,28,30)
Standard InChI Key: ASHPBRYJUDGAEI-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 500.81 | Molecular Weight (Monoisotopic): 498.9757 | AlogP: 6.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.11 | CX Basic pKa: 0.34 | CX LogP: 6.87 | CX LogD: 6.87 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.32 | 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):