ID: ALA2283212
Max Phase: Preclinical
Molecular Formula: C14H23NO2
Molecular Weight: 237.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC12CCC(C1)C(C)(C)/C2=N\CCCC(=O)O
Standard InChI: InChI=1S/C14H23NO2/c1-13(2)10-6-7-14(3,9-10)12(13)15-8-4-5-11(16)17/h10H,4-9H2,1-3H3,(H,16,17)/b15-12+
Standard InChI Key: AAUDBCJOIMDPGU-NTCAYCPXSA-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: 237.34 | Molecular Weight (Monoisotopic): 237.1729 | AlogP: 3.14 | #Rotatable Bonds: 4 |
| 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: 4.72 | CX Basic pKa: 7.22 | CX LogP: 1.08 | CX LogD: 0.75 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.76 | Np Likeness Score: 1.29 |
| 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):
