ID: ALA2283323
Max Phase: Preclinical
Molecular Formula: C11H14IN3O
Molecular Weight: 331.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCC(=O)N/N=C/c1ccccc1I
Standard InChI: InChI=1S/C11H14IN3O/c12-10-5-2-1-4-9(10)8-14-15-11(16)6-3-7-13/h1-2,4-5,8H,3,6-7,13H2,(H,15,16)/b14-8+
Standard InChI Key: CEYFTBQZGPRVLP-RIYZIHGNSA-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: 331.16 | Molecular Weight (Monoisotopic): 331.0182 | AlogP: 1.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.48 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.86 | CX Basic pKa: 9.98 | CX LogP: 1.55 | CX LogD: -0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.49 | Np Likeness Score: -1.52 |
| 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):
