ID: ALA2283213
Max Phase: Preclinical
Molecular Formula: C18H15NO3
Molecular Weight: 293.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCC/N=C1/C(=O)c2ccccc2-c2ccccc21
Standard InChI: InChI=1S/C18H15NO3/c20-16(21)10-5-11-19-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)18(17)22/h1-4,6-9H,5,10-11H2,(H,20,21)/b19-17+
Standard InChI Key: DXHQUFUMMRNIOE-HTXNQAPBSA-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: 293.32 | Molecular Weight (Monoisotopic): 293.1052 | AlogP: 3.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.73 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.21 | CX Basic pKa: 3.52 | CX LogP: 2.75 | CX LogD: 0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -0.04 |
| 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):
