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ID: ALA114812
Max Phase: Preclinical
Molecular Formula: C14H23ClNO4P
Molecular Weight: 335.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(OCC)P(=O)(O)CC(CN)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C14H23ClNO4P/c1-3-19-14(20-4-2)21(17,18)10-12(9-16)11-5-7-13(15)8-6-11/h5-8,12,14H,3-4,9-10,16H2,1-2H3,(H,17,18)
Standard InChI Key: RUXNGYAPBMVEBP-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-B receptor 1 79 Activities
Rattus norvegicus 775804 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: 335.77 | Molecular Weight (Monoisotopic): 335.1053 | AlogP: 3.01 | #Rotatable Bonds: 9 |
| Polar Surface Area: 81.78 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.66 | CX Basic pKa: 9.78 | CX LogP: 1.58 | CX LogD: 1.58 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -0.14 |
References
| 1. Froestl W, Mickel SJ, von Sprecher G, Diel PJ, Hall RG, Maier L, Strub D, Melillo V, Baumann PA, Bernasconi R.. (1995) Phosphinic acid analogues of GABA. 2. Selective, orally active GABAB antagonists., 38 (17): [PMID:7650685] [10.1021/jm00017a016] |
Source
Source(1):