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ID: ALA2398118
Max Phase: Preclinical
Molecular Formula: C11H20N2O
Molecular Weight: 196.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCNC(=O)C1=CCC(N)C1
Standard InChI: InChI=1S/C11H20N2O/c1-2-3-4-7-13-11(14)9-5-6-10(12)8-9/h5,10H,2-4,6-8,12H2,1H3,(H,13,14)
Standard InChI Key: BGTABRLZFXKCOS-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor rho-1 subunit 233 Activities
GABA-B receptor 281 Activities
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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 |
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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: 196.29 | Molecular Weight (Monoisotopic): 196.1576 | AlogP: 1.34 | #Rotatable Bonds: 5 |
| 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: 0.99 | CX LogD: -1.58 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.65 | Np Likeness Score: 0.06 |
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):