| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA157647
Max Phase: Preclinical
Molecular Formula: C20H28NO3P
Molecular Weight: 361.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CC(C)(C)NP(=O)(Oc1ccccc1)Oc1ccccc1
Standard InChI: InChI=1S/C20H28NO3P/c1-19(2,3)16-20(4,5)21-25(22,23-17-12-8-6-9-13-17)24-18-14-10-7-11-15-18/h6-15H,16H2,1-5H3,(H,21,22)
Standard InChI Key: FJEGSKDJKRMOPU-UHFFFAOYSA-N
Associated Targets(non-human)
GABA B receptor 127 Activities
Mus musculus 284745 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: 361.42 | Molecular Weight (Monoisotopic): 361.1807 | AlogP: 6.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 47.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.34 | CX Basic pKa: | CX LogP: 5.31 | CX LogD: 5.31 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -0.47 |
References
| 1. Cates LA, Li VS, Yakshe CC, Fadeyi MO, Andree TH, Karbon EW, Enna SJ.. (1984) Phosphorus analogues of gamma-aminobutyric acid, a new class of anticonvulsants., 27 (5): [PMID:6325692] [10.1021/jm00371a017] |
Source
Source(1):