| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1773946
Max Phase: Preclinical
Molecular Formula: C8H11ClN2O2
Molecular Weight: 166.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)/C=C/CCc1c[nH]cn1
Standard InChI: InChI=1S/C8H10N2O2.ClH/c11-8(12)4-2-1-3-7-5-9-6-10-7;/h2,4-6H,1,3H2,(H,9,10)(H,11,12);1H/b4-2+;
Standard InChI Key: UUPZZJLMYVGPRS-VEELZWTKSA-N
Associated Targets(non-human)
GABA transporter 3 681 Activities
GABA transporter 4 930 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GABA transporter 1 1980 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: Small molecule | 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: 166.18 | Molecular Weight (Monoisotopic): 166.0742 | AlogP: 0.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.98 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.27 | CX Basic pKa: 6.74 | CX LogP: -0.63 | CX LogD: -1.30 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.66 | Np Likeness Score: 1.07 |
References
| 1. Hack S, Wörlein B, Höfner G, Pabel J, Wanner KT.. (2011) Development of imidazole alkanoic acids as mGAT3 selective GABA uptake inhibitors., 46 (5): [PMID:21353350] [10.1016/j.ejmech.2011.01.042] |
Source
Source(1):