| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2283322
Max Phase: Preclinical
Molecular Formula: C18H17N3O2
Molecular Weight: 307.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCC(=O)NN=C1c2ccccc2C(=O)c2ccccc21
Standard InChI: InChI=1S/C18H17N3O2/c19-11-5-10-16(22)20-21-17-12-6-1-3-8-14(12)18(23)15-9-4-2-7-13(15)17/h1-4,6-9H,5,10-11,19H2,(H,20,22)
Standard InChI Key: DRGWMKCELLGMNY-UHFFFAOYSA-N
Associated Targets(non-human)
Abat Gamma-amino-N-butyrate transaminase (95 Activities)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 307.35 | Molecular Weight (Monoisotopic): 307.1321 | AlogP: 1.84 | #Rotatable Bonds: 4 |
| 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: 11.72 | CX Basic pKa: 9.98 | CX LogP: 1.84 | CX LogD: -0.51 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -0.52 |
References
| 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
Source(1):