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ID: ALA113540
Max Phase: Preclinical
Molecular Formula: C14H22N3O5P
Molecular Weight: 343.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCP(=O)(O)CC(O)CNC(=O)c1ccccc1C(N)=O
Standard InChI: InChI=1S/C14H22N3O5P/c15-6-3-7-23(21,22)9-10(18)8-17-14(20)12-5-2-1-4-11(12)13(16)19/h1-2,4-5,10,18H,3,6-9,15H2,(H2,16,19)(H,17,20)(H,21,22)
Standard InChI Key: IUWCWXRXWLNNKT-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-B receptor 1 79 Activities
Rattus norvegicus 775804 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 |
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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: 343.32 | Molecular Weight (Monoisotopic): 343.1297 | AlogP: -0.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 155.74 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.87 | CX Basic pKa: 10.21 | CX LogP: -3.36 | CX LogD: -3.36 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.38 | Np Likeness Score: -0.33 |
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):