ID: ALA2283208
Max Phase: Preclinical
Molecular Formula: C14H19N3O
Molecular Weight: 245.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCC(=O)N/N=C1\CCCc2ccccc21
Standard InChI: InChI=1S/C14H19N3O/c15-10-4-9-14(18)17-16-13-8-3-6-11-5-1-2-7-12(11)13/h1-2,5,7H,3-4,6,8-10,15H2,(H,17,18)/b16-13+
Standard InChI Key: GWLSXHCWGUHWFX-DTQAZKPQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 245.33 | Molecular Weight (Monoisotopic): 245.1528 | AlogP: 1.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.48 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.81 | CX Basic pKa: 9.98 | CX LogP: 1.21 | CX LogD: -1.15 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -0.93 |
| 1. Bansal SK, Sinha BN, Khosa RL. (2013) -Amino butyric acid analogs as novel potent GABA-AT inhibitors: molecular docking, synthesis, and biological evaluation, 22 (1): [10.1007/s00044-012-0023-0] |
Source(1):
