ID: ALA2048655
Chembl Id: CHEMBL2048655
Cas Number: 556-27-4
PubChem CID: 9576089
Max Phase: Preclinical
Molecular Formula: C6H11NO3S
Molecular Weight: 177.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC[S@+]([O-])C[C@H](N)C(=O)O
Standard InChI: InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1
Standard InChI Key: XUHLIQGRKRUKPH-DYEAUMGKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 177.22 | Molecular Weight (Monoisotopic): 177.0460 | AlogP: -0.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.38 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.84 | CX Basic pKa: 8.45 | CX LogP: -3.74 | CX LogD: -3.78 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.43 | Np Likeness Score: 0.59 |
| 1. Krumm P, Giraldez T, Alvarez de la Rosa D, Clauss WG, Fronius M, Althaus M.. (2012) Thiol-reactive compounds from garlic inhibit the epithelial sodium channel (ENaC)., 20 (13): [PMID:22668601] [10.1016/j.bmc.2012.05.021] |
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