| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2398123
Max Phase: Preclinical
Molecular Formula: C8H14N2O2
Molecular Weight: 170.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCONC(=O)C1=CCC(N)C1
Standard InChI: InChI=1S/C8H14N2O2/c1-2-12-10-8(11)6-3-4-7(9)5-6/h3,7H,2,4-5,9H2,1H3,(H,10,11)
Standard InChI Key: BVRVVHIMHGWPDS-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor rho-1 subunit 233 Activities
GABA-B receptor 281 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GABA-A receptor; alpha-1/beta-2/gamma-2 1171 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 |
|---|
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: 170.21 | Molecular Weight (Monoisotopic): 170.1055 | AlogP: 0.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.35 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.95 | CX Basic pKa: 10.30 | CX LogP: -1.09 | CX LogD: -2.49 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.59 | Np Likeness Score: -0.17 |
References
| 1. Locock KE, Yamamoto I, Tran P, Hanrahan JR, Chebib M, Johnston GA, Allan RD.. (2013) Γ-aminobutyric acid(C) (GABAC) selective antagonists derived from the bioisosteric modification of 4-aminocyclopent-1-enecarboxylic acid: amides and hydroxamates., 56 (13): [PMID:23755849] [10.1021/jm4006548] |
Source
Source(1):