| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA158906
Max Phase: Preclinical
Molecular Formula: C27H28N2O6P2
Molecular Weight: 538.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CNP(=O)(Oc1ccccc1)Oc1ccccc1)NP(=O)(Oc1ccccc1)Oc1ccccc1
Standard InChI: InChI=1S/C27H28N2O6P2/c1-23(29-37(31,34-26-18-10-4-11-19-26)35-27-20-12-5-13-21-27)22-28-36(30,32-24-14-6-2-7-15-24)33-25-16-8-3-9-17-25/h2-21,23H,22H2,1H3,(H,28,30)(H,29,31)
Standard InChI Key: ROUUHLXBVVNLAS-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: 538.48 | Molecular Weight (Monoisotopic): 538.1423 | AlogP: 7.09 | #Rotatable Bonds: 13 |
| Polar Surface Area: 95.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.12 | CX Basic pKa: | CX LogP: 5.65 | CX LogD: 5.65 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.17 | Np Likeness Score: -0.07 |
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):