| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5204634
Max Phase: Preclinical
Molecular Formula: C19H17NO5S
Molecular Weight: 371.41
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NC(=O)c2cc3cc(OC)ccc3s2)c(OC)c1
Standard InChI: InChI=1S/C19H17NO5S/c1-23-12-5-7-16-11(8-12)9-17(26-16)19(22)20-18(21)14-6-4-13(24-2)10-15(14)25-3/h4-10H,1-3H3,(H,20,21,22)
Standard InChI Key: YSZOWFMXPDRVQD-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificty protein kinase CLK1 2189 Activities
T-24 2342 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 371.41 | Molecular Weight (Monoisotopic): 371.0827 | AlogP: 3.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.87 | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -1.12 |
References
| 1. El-Gamil DS, ElHady AK, Chen PJ, Hwang TL, Abadi AH, Abdel-Halim M, Engel M.. (2022) Development of novel conformationally restricted selective Clk1/4 inhibitors through creating an intramolecular hydrogen bond involving an imide linker., 238 [PMID:35635953] [10.1016/j.ejmech.2022.114411] |
Source
Source(1):