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ID: ALA4075865
Max Phase: Preclinical
Molecular Formula: C14H16Cl2N2O3
Molecular Weight: 331.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CN1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1
Standard InChI: InChI=1S/C14H16Cl2N2O3/c15-9-1-2-11(12(16)7-9)14(21)17-10-3-5-18(6-4-10)8-13(19)20/h1-2,7,10H,3-6,8H2,(H,17,21)(H,19,20)
Standard InChI Key: KMGCACSPMXWHQO-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: 331.20 | Molecular Weight (Monoisotopic): 330.0538 | AlogP: 2.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.64 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.07 | CX Basic pKa: 9.08 | CX LogP: -0.97 | CX LogD: -0.98 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.89 | 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):