ID: ALA2283217
Max Phase: Preclinical
Molecular Formula: C14H21NO2
Molecular Weight: 235.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)C1CC=C(C)/C(=N/CCCC(=O)O)C1
Standard InChI: InChI=1S/C14H21NO2/c1-10(2)12-7-6-11(3)13(9-12)15-8-4-5-14(16)17/h6,12H,1,4-5,7-9H2,2-3H3,(H,16,17)/b15-13+
Standard InChI Key: YQLBTWHGPOIMPG-FYWRMAATSA-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: 235.33 | Molecular Weight (Monoisotopic): 235.1572 | AlogP: 3.22 | #Rotatable Bonds: 5 |
| 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: 4.42 | CX Basic pKa: 7.51 | CX LogP: 0.30 | CX LogD: 0.10 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.59 | Np Likeness Score: 1.02 |
| 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):
