| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA160410
Max Phase: Preclinical
Molecular Formula: C10H14NOPS
Molecular Weight: 227.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)COP(=S)(c2ccccc2)N1
Standard InChI: InChI=1S/C10H14NOPS/c1-10(2)8-12-13(14,11-10)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,11,14)
Standard InChI Key: AGJPPRCBOFKBLF-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: 227.27 | Molecular Weight (Monoisotopic): 227.0534 | AlogP: 2.02 | #Rotatable Bonds: 1 |
| Polar Surface Area: 21.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: -0.09 |
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):