| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205864
Max Phase: Preclinical
Molecular Formula: C22H25ClF2N2O3
Molecular Weight: 402.44
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)C1CCCN(CCO/N=C(\Cc2ccc(F)cc2)c2ccc(F)cc2)C1
Standard InChI: InChI=1S/C22H24F2N2O3.ClH/c23-19-7-3-16(4-8-19)14-21(17-5-9-20(24)10-6-17)25-29-13-12-26-11-1-2-18(15-26)22(27)28;/h3-10,18H,1-2,11-15H2,(H,27,28);1H/b25-21+;
Standard InChI Key: FSNAEDJVONIQIM-JMFMGIQESA-N
Associated Targets(non-human)
GABA transporter 1 233 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 402.44 | Molecular Weight (Monoisotopic): 402.1755 | AlogP: 3.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 62.13 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.25 | CX Basic pKa: 8.15 | CX LogP: 1.56 | CX LogD: 1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -0.98 |
References
| 1. Singh K, Kumar P, Bhatia R, Mehta V, Kumar B, Akhtar MJ.. (2022) Nipecotic acid as potential lead molecule for the development of GABA uptake inhibitors; structural insights and design strategies., 234 [PMID:35306287] [10.1016/j.ejmech.2022.114269] |
Source
Source(1):