ID: ALA3934808
Chembl Id: CHEMBL3934808
PubChem CID: 22278680
Max Phase: Preclinical
Molecular Formula: C7H15NO3S
Molecular Weight: 193.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)CCN1CCOCC1
Standard InChI: InChI=1S/C7H15NO3S/c1-12(9,10)7-4-8-2-5-11-6-3-8/h2-7H2,1H3
Standard InChI Key: IGBPKVAMMYOPFA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 193.27 | Molecular Weight (Monoisotopic): 193.0773 | AlogP: -0.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.99 | CX LogP: -1.35 | CX LogD: -1.35 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.60 | Np Likeness Score: -1.94 |
| 1. Huang KW, Hsu KC, Chu LY, Yang JM, Yuan HS, Hsiao YY.. (2016) Identification of Inhibitors for the DEDDh Family of Exonucleases and a Unique Inhibition Mechanism by Crystal Structure Analysis of CRN-4 Bound with 2-Morpholin-4-ylethanesulfonate (MES)., 59 (17): [PMID:27529560] [10.1021/acs.jmedchem.6b00794] |
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