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ID: ALA230115
Max Phase: Preclinical
Molecular Formula: C5H9NO2
Molecular Weight: 115.13
Molecule Type: Small molecule
Associated Items:
ID: ALA230115
Max Phase: Preclinical
Molecular Formula: C5H9NO2
Molecular Weight: 115.13
Molecule Type: Small molecule
Associated Items:
Synonyms (1): (1S,2R)-2-(Aminomethyl)Cyclopropanecarboxylic Acid
Synonyms from Alternative Forms(1):
Canonical SMILES: NC[C@@H]1C[C@@H]1C(=O)O
Standard InChI: InChI=1S/C5H9NO2/c6-2-3-1-4(3)5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
Standard InChI Key: QUFMERRXRMSAPZ-IMJSIDKUSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 115.13 | Molecular Weight (Monoisotopic): 115.0633 | AlogP: -0.33 | #Rotatable Bonds: 2 |
Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 4.25 | CX Basic pKa: 10.22 | CX LogP: -2.89 | CX LogD: -2.89 |
Aromatic Rings: 0 | Heavy Atoms: 8 | QED Weighted: 0.52 | Np Likeness Score: 0.81 |
1. Chebib M, Johnston GA.. (2000) GABA-Activated ligand gated ion channels: medicinal chemistry and molecular biology., 43 (8): [PMID:10780899] [10.1021/jm9904349] |
2. Chebib M, Johnston GA.. (2000) GABA-Activated ligand gated ion channels: medicinal chemistry and molecular biology., 43 (8): [PMID:10780899] [10.1021/jm9904349] |
3. Madsen C, Jensen AA, Liljefors T, Kristiansen U, Nielsen B, Hansen CP, Larsen M, Ebert B, Bang-Andersen B, Krogsgaard-Larsen P, Frølund B.. (2007) 5-Substituted imidazole-4-acetic acid analogues: synthesis, modeling, and pharmacological characterization of a series of novel gamma-aminobutyric acid(C) receptor agonists., 50 (17): [PMID:17655213] [10.1021/jm070447j] |
4. Kumar RJ, Chebib M, Hibbs DE, Kim HL, Johnston GA, Salam NK, Hanrahan JR.. (2008) Novel gamma-aminobutyric acid rho1 receptor antagonists; synthesis, pharmacological activity and structure-activity relationships., 51 (13): [PMID:18528996] [10.1021/jm7015842] |
5. Gavande N, Kim HL, Doddareddy MR, Johnston GA, Chebib M, Hanrahan JR.. (2013) Design, Synthesis, and Pharmacological Evaluation of Fluorescent and Biotinylated Antagonists of ρ1 GABAC Receptors., 4 (4): [PMID:24900684] [10.1021/ml300476v] |
Source(1):