| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4209124
Max Phase: Preclinical
Molecular Formula: C6H7NO4S
Molecular Weight: 189.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1=CSC[C@@H](C(=O)O)N1
Standard InChI: InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h1,4,7H,2H2,(H,8,9)(H,10,11)/t4-/m0/s1
Standard InChI Key: PKFNRZOFABOFSP-BYPYZUCNSA-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: 189.19 | Molecular Weight (Monoisotopic): 189.0096 | AlogP: -0.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.63 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.41 | CX Basic pKa: 0.24 | CX LogP: -0.70 | CX LogD: -7.17 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.55 | Np Likeness Score: 0.62 |
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):