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ID: ALA77111
Max Phase: Preclinical
Molecular Formula: C28H31NO4
Molecular Weight: 445.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C28H31NO4/c1-32-26-16-14-25(15-17-26)28(23-10-4-2-5-11-23,24-12-6-3-7-13-24)33-20-19-29-18-8-9-22(21-29)27(30)31/h2-7,10-17,22H,8-9,18-21H2,1H3,(H,30,31)
Standard InChI Key: ULTKVXVEPZOEGM-UHFFFAOYSA-N
Associated Targets(Human)
GABA transporter 1 308 Activities
GABA transporter 3 176 Activities
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Betaine transporter 274 Activities
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Associated Targets(non-human)
GABA transporter 2 37 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 |
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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: 445.56 | Molecular Weight (Monoisotopic): 445.2253 | AlogP: 4.80 | #Rotatable Bonds: 9 |
| Polar Surface Area: 59.00 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.12 | CX Basic pKa: 9.05 | CX LogP: 2.64 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: -0.59 |
References
| 1. Dhar TG, Borden LA, Tyagarajan S, Smith KE, Branchek TA, Weinshank RL, Gluchowski C.. (1994) Design, synthesis and evaluation of substituted triarylnipecotic acid derivatives as GABA uptake inhibitors: identification of a ligand with moderate affinity and selectivity for the cloned human GABA transporter GAT-3., 37 (15): [PMID:8057281] [10.1021/jm00041a012] |
Source
Source(1):