| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2398117
Max Phase: Preclinical
Molecular Formula: C9H16N2O
Molecular Weight: 168.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)C1=CCC(N)C1
Standard InChI: InChI=1S/C9H16N2O/c1-2-5-11-9(12)7-3-4-8(10)6-7/h3,8H,2,4-6,10H2,1H3,(H,11,12)
Standard InChI Key: ZWXMCYZSFUTEOV-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 |
|---|
Properties
| Molecular Weight: 168.24 | Molecular Weight (Monoisotopic): 168.1263 | AlogP: 0.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.12 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.15 | CX LogP: 0.10 | CX LogD: -2.47 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.65 | Np Likeness Score: -0.26 |
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):