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ID: ALA4077256
Max Phase: Preclinical
Molecular Formula: C20H22Cl2N2O2
Molecular Weight: 393.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(CN2CCC(NC(=O)c3ccc(Cl)cc3Cl)CC2)c1
Standard InChI: InChI=1S/C20H22Cl2N2O2/c1-26-17-4-2-3-14(11-17)13-24-9-7-16(8-10-24)23-20(25)18-6-5-15(21)12-19(18)22/h2-6,11-12,16H,7-10,13H2,1H3,(H,23,25)
Standard InChI Key: QNXVXZVRMUWQDO-UHFFFAOYSA-N
Associated Targets(non-human)
GABA transporter 2 451 Activities
GABA transporter 1 1980 Activities
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GABA transporter 3 681 Activities
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GABA transporter 4 930 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: 393.31 | Molecular Weight (Monoisotopic): 392.1058 | AlogP: 4.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.53 | CX Basic pKa: 8.05 | CX LogP: 3.85 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: -1.79 |
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):