| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA352026
Max Phase: Preclinical
Molecular Formula: C12H18NO4PS
Molecular Weight: 303.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOP(=S)(OCC)Oc1ccccc1NC(C)=O
Standard InChI: InChI=1S/C12H18NO4PS/c1-4-15-18(19,16-5-2)17-12-9-7-6-8-11(12)13-10(3)14/h6-9H,4-5H2,1-3H3,(H,13,14)
Standard InChI Key: IRHZRDKZLPUTMB-UHFFFAOYSA-N
Associated Targets(non-human)
GABA B receptor 127 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 303.32 | Molecular Weight (Monoisotopic): 303.0694 | AlogP: 3.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.75 | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: -0.63 |
References
| 1. Cates LA, Li VS, Yakshe CC, Fadeyi MO, Andree TH, Karbon EW, Enna SJ.. (1984) Phosphorus analogues of gamma-aminobutyric acid, a new class of anticonvulsants., 27 (5): [PMID:6325692] [10.1021/jm00371a017] |
Source
Source(1):