ID: ALA2283211
Max Phase: Preclinical
Molecular Formula: C21H21NO2
Molecular Weight: 319.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCCN=C(/C=C/c1ccccc1)/C=C/c1ccccc1
Standard InChI: InChI=1S/C21H21NO2/c23-21(24)12-7-17-22-20(15-13-18-8-3-1-4-9-18)16-14-19-10-5-2-6-11-19/h1-6,8-11,13-16H,7,12,17H2,(H,23,24)/b15-13+,16-14+
Standard InChI Key: TYMUYMFXAGPUKS-WXUKJITCSA-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: 319.40 | Molecular Weight (Monoisotopic): 319.1572 | AlogP: 4.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.66 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.20 | CX Basic pKa: 7.38 | CX LogP: 2.53 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: 0.34 |
| 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):
