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ID: ALA4089518
Max Phase: Preclinical
Molecular Formula: C16H24N2O
Molecular Weight: 260.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)NC1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C16H24N2O/c1-13(2)16(19)17-15-8-10-18(11-9-15)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,17,19)
Standard InChI Key: JVFAKLWNQPCTQG-UHFFFAOYSA-N
Associated Targets(Human)
GABA transporter 1 308 Activities
Betaine transporter 274 Activities
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GABA transporter 2 120 Activities
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GABA transporter 3 176 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: 260.38 | Molecular Weight (Monoisotopic): 260.1889 | AlogP: 2.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.54 | CX LogP: 2.19 | CX LogD: 1.02 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: -1.30 |
References
| 1. Jørgensen L, Al-Khawaja A, Kickinger S, Vogensen SB, Skovgaard-Petersen J, Rosenthal E, Borkar N, Löffler R, Madsen KK, Bräuner-Osborne H, Schousboe A, Ecker GF, Wellendorph P, Clausen RP.. (2017) Structure-Activity Relationship, Pharmacological Characterization, and Molecular Modeling of Noncompetitive Inhibitors of the Betaine/γ-Aminobutyric Acid Transporter 1 (BGT1)., 60 (21): [PMID:28991462] [10.1021/acs.jmedchem.7b00924] |
Source
Source(1):