| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA445449
Max Phase: Preclinical
Molecular Formula: C6H12NO2P
Molecular Weight: 161.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CP(=O)(O)C1=CC[C@@H](N)C1
Standard InChI: InChI=1S/C6H12NO2P/c1-10(8,9)6-3-2-5(7)4-6/h3,5H,2,4,7H2,1H3,(H,8,9)/t5-/m1/s1
Standard InChI Key: COSQDVKDGWGBPW-RXMQYKEDSA-N
Associated Targets(Human)
GABA-B receptor 1 184 Activities
GABA receptor rho-1 subunit 233 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GABA-A receptor; agonist GABA site 140 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: 161.14 | Molecular Weight (Monoisotopic): 161.0606 | AlogP: 0.89 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.61 | CX Basic pKa: 10.37 | CX LogP: -2.39 | CX LogD: -2.39 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.56 | Np Likeness Score: 0.80 |
References
| 1. Kumar RJ, Chebib M, Hibbs DE, Kim HL, Johnston GA, Salam NK, Hanrahan JR.. (2008) Novel gamma-aminobutyric acid rho1 receptor antagonists; synthesis, pharmacological activity and structure-activity relationships., 51 (13): [PMID:18528996] [10.1021/jm7015842] |
Source
Source(1):