ID: ALA5092456
Chembl Id: CHEMBL5092456
PubChem CID: 2559938
Max Phase: Preclinical
Molecular Formula: C18H19FN2O3S2
Molecular Weight: 394.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(c1cc2c(s1)CCC2)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C18H19FN2O3S2/c19-14-4-6-15(7-5-14)26(23,24)21-10-8-20(9-11-21)18(22)17-12-13-2-1-3-16(13)25-17/h4-7,12H,1-3,8-11H2
Standard InChI Key: GYCCVZHHPZSNLU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 394.49 | Molecular Weight (Monoisotopic): 394.0821 | AlogP: 2.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: -2.53 |
| 1. Medellin B, Yang W, Konduri S, Dong J, Irani S, Wu H, Matthews WL, Zhang ZY, Siegel D, Zhang Y.. (2022) Targeted Covalent Inhibition of Small CTD Phosphatase 1 to Promote the Degradation of the REST Transcription Factor in Human Cells., 65 (1.0): [PMID:34931516] [10.1021/acs.jmedchem.1c01655] |
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