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ID: ALA310236
Max Phase: Preclinical
Molecular Formula: C30H35NO4
Molecular Weight: 473.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C30H35NO4/c1-22-6-10-25(11-7-22)30(26-12-8-23(2)9-13-26,27-14-16-28(34-3)17-15-27)35-20-19-31-18-4-5-24(21-31)29(32)33/h6-17,24H,4-5,18-21H2,1-3H3,(H,32,33)
Standard InChI Key: WEZHDKFNVQTVJF-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
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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: 473.61 | Molecular Weight (Monoisotopic): 473.2566 | AlogP: 5.42 | #Rotatable Bonds: 9 |
| Polar Surface Area: 59.00 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.15 | CX Basic pKa: 9.08 | CX LogP: 3.67 | CX LogD: 3.66 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.42 | 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):