| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4455043
Max Phase: Preclinical
Molecular Formula: C22H16ClN3O2S
Molecular Weight: 421.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccccc4)ccc3Cl)nc2c1
Standard InChI: InChI=1S/C22H16ClN3O2S/c1-13-7-10-19-18(11-13)25-21(28-19)16-12-15(8-9-17(16)23)24-22(29)26-20(27)14-5-3-2-4-6-14/h2-12H,1H3,(H2,24,26,27,29)
Standard InChI Key: MUQSSQTVIPKSHR-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: 421.91 | Molecular Weight (Monoisotopic): 421.0652 | AlogP: 5.58 | #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: 10.11 | CX Basic pKa: 0.34 | CX LogP: 6.10 | CX LogD: 6.10 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -2.15 |
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):