| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4213508
Max Phase: Preclinical
Molecular Formula: C10H15NO4S
Molecular Weight: 245.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H]1CSC(CC)=C(C(=O)O)N1
Standard InChI: InChI=1S/C10H15NO4S/c1-3-7-8(9(12)13)11-6(5-16-7)10(14)15-4-2/h6,11H,3-5H2,1-2H3,(H,12,13)/t6-/m0/s1
Standard InChI Key: YXKNSWHZWIJXLE-LURJTMIESA-N
Associated Targets(non-human)
RG2 196 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 245.30 | Molecular Weight (Monoisotopic): 245.0722 | AlogP: 0.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.26 | CX Basic pKa: | CX LogP: 0.48 | CX LogD: -2.51 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.72 | Np Likeness Score: -0.03 |
References
| 1. Shen D, Hensley K, Denton TT.. (2018) Multiple-step, one-pot synthesis of 2-substituted-3-phosphono-1-thia-4-aza-2-cyclohexene-5-carboxylates and their corresponding ethyl esters., 28 (4): [PMID:29398540] [10.1016/j.bmcl.2018.01.052] |
Source
Source(1):