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ID: ALA405620
Max Phase: Preclinical
Molecular Formula: C30H33NO6
Molecular Weight: 503.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(OCCN2CCC=C(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C30H33NO6/c1-34-26-12-6-23(7-13-26)30(24-8-14-27(35-2)15-9-24,25-10-16-28(36-3)17-11-25)37-20-19-31-18-4-5-22(21-31)29(32)33/h5-17H,4,18-21H2,1-3H3,(H,32,33)
Standard InChI Key: YTEOXXBKHDDXII-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: 503.60 | Molecular Weight (Monoisotopic): 503.2308 | AlogP: 4.74 | #Rotatable Bonds: 11 |
| Polar Surface Area: 77.46 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.94 | CX Basic pKa: 8.46 | CX LogP: 2.18 | CX LogD: 2.15 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -0.04 |
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):