ID: ALA2283209
Max Phase: Preclinical
Molecular Formula: C18H19N3O2
Molecular Weight: 309.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCC(=O)N/N=C(/C(=O)c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C18H19N3O2/c19-13-7-12-16(22)20-21-17(14-8-3-1-4-9-14)18(23)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13,19H2,(H,20,22)/b21-17+
Standard InChI Key: GLWZOBONOIPNJV-HEHNFIMWSA-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: 309.37 | Molecular Weight (Monoisotopic): 309.1477 | AlogP: 2.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.55 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 9.78 | CX LogP: 2.16 | CX LogD: -0.03 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.47 | Np Likeness Score: -0.59 |
| 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):
