| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA541561
Max Phase: Preclinical
Molecular Formula: C26H32ClNO3
Molecular Weight: 405.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)[C@@H]1CCCN(CCCOCC=C2c3ccccc3CCc3ccccc32)C1
Standard InChI: InChI=1S/C26H31NO3.ClH/c28-26(29)22-9-5-15-27(19-22)16-6-17-30-18-14-25-23-10-3-1-7-20(23)12-13-21-8-2-4-11-24(21)25;/h1-4,7-8,10-11,14,22H,5-6,9,12-13,15-19H2,(H,28,29);1H/t22-;/m1./s1
Standard InChI Key: KMRPZFKZVFBUIX-VZYDHVRKSA-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: 405.54 | Molecular Weight (Monoisotopic): 405.2304 | AlogP: 4.42 | #Rotatable Bonds: 7 |
| Polar Surface Area: 49.77 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 9.85 | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: -0.49 |
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):