| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3326392
Max Phase: Preclinical
Molecular Formula: C7H11NO2
Molecular Weight: 141.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@]12CC[C@@H](C(=O)O)[C@@H]1C2
Standard InChI: InChI=1S/C7H11NO2/c8-7-2-1-4(6(9)10)5(7)3-7/h4-5H,1-3,8H2,(H,9,10)/t4-,5+,7-/m1/s1
Standard InChI Key: YFGNHEYEOLSERH-JCGDXUMPSA-N
Associated Targets(Human)
Betaine transporter 274 Activities
GABA transporter 1 308 Activities
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GABA transporter 2 120 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GABA transporter 3 176 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 141.17 | Molecular Weight (Monoisotopic): 141.0790 | AlogP: 0.20 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.21 | CX Basic pKa: 10.32 | CX LogP: -2.50 | CX LogD: -2.50 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.55 | Np Likeness Score: 1.40 |
References
| 1. Kobayashi T, Suemasa A, Igawa A, Ide S, Fukuda H, Abe H, Arisawa M, Minami M, Shuto S.. (2014) Conformationally Restricted GABA with Bicyclo[3.1.0]hexane Backbone as the First Highly Selective BGT-1 Inhibitor., 5 (8): [PMID:25147609] [10.1021/ml500134k] |
Source
Source(1):