ID: ALA5272387
Chembl Id: CHEMBL5272387
Max Phase: Preclinical
Molecular Formula: C12H16ClNO5S
Molecular Weight: 321.78
Associated Items:
Canonical SMILES: CCS(=O)(=O)NC1OC(c2ccc(Cl)cc2)C(O)C1O
Standard InChI: InChI=1S/C12H16ClNO5S/c1-2-20(17,18)14-12-10(16)9(15)11(19-12)7-3-5-8(13)6-4-7/h3-6,9-12,14-16H,2H2,1H3
Standard InChI Key: UXHPOFJOYJWFKS-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: | 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: 321.78 | Molecular Weight (Monoisotopic): 321.0438 | AlogP: 0.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.39 | CX Basic pKa: ┄ | CX LogP: 0.43 | CX LogD: 0.40 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.14 |
| 1. Perry GS, Das M, Woon ECY.. (2021) Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets., 64 (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694] |
Source(1):
