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ID: ALA1672301
Max Phase: Preclinical
Molecular Formula: C5H12N3O2P
Molecular Weight: 177.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NC1CCP(=O)(O)C1
Standard InChI: InChI=1S/C5H12N3O2P/c6-5(7)8-4-1-2-11(9,10)3-4/h4H,1-3H2,(H,9,10)(H4,6,7,8)
Standard InChI Key: HIQIZJHIJZMJSJ-UHFFFAOYSA-N
Associated Targets(Human)
GABA-A receptor; alpha-1/beta-2/gamma-2 1171 Activities
GABA-B receptor 281 Activities
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GABA receptor rho-2 subunit 11 Activities
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GABA receptor rho-1 subunit 233 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: 177.14 | Molecular Weight (Monoisotopic): 177.0667 | AlogP: -0.49 | #Rotatable Bonds: 1 |
| Polar Surface Area: 99.20 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.74 | CX Basic pKa: 12.67 | CX LogP: -2.28 | CX LogD: -2.28 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.25 | Np Likeness Score: 0.52 |
References
| 1. 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] |
Source
Source(1):