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ID: ALA446306
Max Phase: Preclinical
Molecular Formula: C9H18NO2P
Molecular Weight: 203.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCP(=O)(O)C1=CC[C@H](N)C1
Standard InChI: InChI=1S/C9H18NO2P/c1-2-3-6-13(11,12)9-5-4-8(10)7-9/h5,8H,2-4,6-7,10H2,1H3,(H,11,12)/t8-/m0/s1
Standard InChI Key: WCUPFODMXRJZNL-QMMMGPOBSA-N
Associated Targets(Human)
GABA receptor rho-1 subunit 233 Activities
GABA-A receptor; agonist GABA site 140 Activities
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GABA-B receptor 1 184 Activities
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GABA-A receptor; alpha-1/beta-2/gamma-2 1171 Activities
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GABA-B receptor 281 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 203.22 | Molecular Weight (Monoisotopic): 203.1075 | AlogP: 2.06 | #Rotatable Bonds: 4 |
| 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: 3.56 | CX Basic pKa: 10.37 | CX LogP: -0.97 | CX LogD: -0.97 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.69 | Np Likeness Score: 0.74 |
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] |
| 2. Gavande N, Yamamoto I, Salam NK, Ai TH, Burden PM, Johnston GA, Hanrahan JR, Chebib M.. (2011) Novel Cyclic Phosphinic Acids as GABAC ρ Receptor Antagonists: Design, Synthesis, and Pharmacology., 2 (1): [PMID:24900248] [10.1021/ml1001344] |
| 3. Gavande N, Kim HL, Doddareddy MR, Johnston GA, Chebib M, Hanrahan JR.. (2013) Design, Synthesis, and Pharmacological Evaluation of Fluorescent and Biotinylated Antagonists of ρ1 GABAC Receptors., 4 (4): [PMID:24900684] [10.1021/ml300476v] |
Source
Source(1):