| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2283231
Max Phase: Preclinical
Molecular Formula: C19H19N3O2
Molecular Weight: 321.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)/C(=N\NC(=O)CCCN)c1ccccc1C2=O
Standard InChI: InChI=1S/C19H19N3O2/c1-12-8-9-15-16(11-12)18(22-21-17(23)7-4-10-20)13-5-2-3-6-14(13)19(15)24/h2-3,5-6,8-9,11H,4,7,10,20H2,1H3,(H,21,23)/b22-18-
Standard InChI Key: JPTBBHAZQPCMJP-PYCFMQQDSA-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: 321.38 | Molecular Weight (Monoisotopic): 321.1477 | AlogP: 2.15 | #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: 2.35 | CX LogD: 0.00 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -0.64 |
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):