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ID: ALA42464
Max Phase: Preclinical
Molecular Formula: C4H8N2O2
Molecular Weight: 116.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC[C@@H]1CC(=O)NO1
Standard InChI: InChI=1S/C4H8N2O2/c5-2-3-1-4(7)6-8-3/h3H,1-2,5H2,(H,6,7)/t3-/m0/s1
Standard InChI Key: ZHCZZTNIHDWRNS-VKHMYHEASA-N
Associated Targets(non-human)
Felis catus (3858 Activities)
Gabrg1 GABA receptor gamma-1 subunit (26 Activities)
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Gabrp GABA-A receptor; anion channel (5731 Activities)
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Slc6a11 GABA transporter (97 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: 116.12 | Molecular Weight (Monoisotopic): 116.0586 | AlogP: -1.23 | #Rotatable Bonds: 1 |
| 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: 7.69 | CX Basic pKa: 9.32 | CX LogP: -2.28 | CX LogD: -2.68 |
| Aromatic Rings: 0 | Heavy Atoms: 8 | QED Weighted: 0.45 | Np Likeness Score: 1.19 |
References
| 1. Krogsgaard-Larsen P, Nielsen L, Falch E, Curtis DR.. (1985) GABA agonists. Resolution, absolute stereochemistry, and enantioselectivity of (S)-(+)- and (R)-(-)-dihydromuscimol., 28 (11): [PMID:2999396] [10.1021/jm00149a012] |
Source
Source(1):