| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA158955
Max Phase: Preclinical
Molecular Formula: C18H16NO3P
Molecular Weight: 325.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cccc(P(=O)(Oc2ccccc2)Oc2ccccc2)c1
Standard InChI: InChI=1S/C18H16NO3P/c19-15-8-7-13-18(14-15)23(20,21-16-9-3-1-4-10-16)22-17-11-5-2-6-12-17/h1-14H,19H2
Standard InChI Key: CJCPJYQCUVSSBA-UHFFFAOYSA-N
Associated Targets(non-human)
GABA B receptor 127 Activities
Mus musculus 284745 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 325.30 | Molecular Weight (Monoisotopic): 325.0868 | AlogP: 4.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.54 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.56 | Np Likeness Score: -0.18 |
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):