| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA539773
Max Phase: Preclinical
Molecular Formula: C23H25Cl3N2O3
Molecular Weight: 447.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)[C@@H]1CCCN(CCON=C2c3cc(Cl)ccc3CCc3ccc(Cl)cc32)C1
Standard InChI: InChI=1S/C23H24Cl2N2O3.ClH/c24-18-7-5-15-3-4-16-6-8-19(25)13-21(16)22(20(15)12-18)26-30-11-10-27-9-1-2-17(14-27)23(28)29;/h5-8,12-13,17H,1-4,9-11,14H2,(H,28,29);1H/t17-;/m1./s1
Standard InChI Key: MSAUUONUYFZLEJ-UNTBIKODSA-N
Associated Targets(non-human)
GABA transporter 97 Activities
GABA transporter 190 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: 447.36 | Molecular Weight (Monoisotopic): 446.1164 | AlogP: 4.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.13 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.22 | CX Basic pKa: 8.13 | CX LogP: 3.12 | CX LogD: 3.06 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -0.72 |
References
| 1. Andersen KE, Sørensen JL, Lau J, Lundt BF, Petersen H, Huusfeldt PO, Suzdak PD, Swedberg MD.. (2001) Synthesis of novel gamma-aminobutyric acid (GABA) uptake inhibitors. 5.(1) Preparation and structure-activity studies of tricyclic analogues of known GABA uptake inhibitors., 44 (13): [PMID:11405652] [10.1021/jm990513k] |
Source
Source(1):