| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4205389
Max Phase: Preclinical
Molecular Formula: C8H14NO5PS
Molecular Weight: 267.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C1=C(P(=O)(O)O)N[C@H](C(=O)O)CS1
Standard InChI: InChI=1S/C8H14NO5PS/c1-4(2)6-7(15(12,13)14)9-5(3-16-6)8(10)11/h4-5,9H,3H2,1-2H3,(H,10,11)(H2,12,13,14)/t5-/m0/s1
Standard InChI Key: QDBCLCPJSHFAAD-YFKPBYRVSA-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: 267.24 | Molecular Weight (Monoisotopic): 267.0330 | AlogP: 0.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.86 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.24 | CX Basic pKa: | CX LogP: -0.28 | CX LogD: -5.68 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.56 | Np Likeness Score: 0.32 |
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):