| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2398350
Max Phase: Preclinical
Molecular Formula: C14H13N3O2
Molecular Weight: 255.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)/C(=C\c2c[nH]c3ccccc23)N(C)C1=O
Standard InChI: InChI=1S/C14H13N3O2/c1-16-12(13(18)17(2)14(16)19)7-9-8-15-11-6-4-3-5-10(9)11/h3-8,15H,1-2H3/b12-7+
Standard InChI Key: WUQMPTDEQHJERM-KPKJPENVSA-N
Associated Targets(Human)
Glycine receptor subunit alpha-3 44 Activities
Glycine receptor subunit alpha-1 392 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: 255.28 | Molecular Weight (Monoisotopic): 255.1008 | AlogP: 2.03 | #Rotatable Bonds: 1 |
| Polar Surface Area: 56.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.22 | CX LogD: 1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.63 | Np Likeness Score: -0.41 |
References
| 1. Balansa W, Islam R, Gilbert DF, Fontaine F, Xiao X, Zhang H, Piggott AM, Lynch JW, Capon RJ.. (2013) Australian marine sponge alkaloids as a new class of glycine-gated chloride channel receptor modulator., 21 (14): [PMID:23685178] [10.1016/j.bmc.2013.04.061] |
Source
Source(1):