| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA542641
Max Phase: Preclinical
Molecular Formula: C25H30ClNO3
Molecular Weight: 391.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)C1=CN(CCOCCC2c3ccccc3CCc3ccccc32)CCC1
Standard InChI: InChI=1S/C25H29NO3.ClH/c27-25(28)21-8-5-14-26(18-21)15-17-29-16-13-24-22-9-3-1-6-19(22)11-12-20-7-2-4-10-23(20)24;/h1-4,6-7,9-10,18,24H,5,8,11-17H2,(H,27,28);1H
Standard InChI Key: PCUFNEIWVRVVCG-UHFFFAOYSA-N
Associated Targets(non-human)
GABA transporter 97 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 391.51 | Molecular Weight (Monoisotopic): 391.2147 | AlogP: 4.39 | #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: 1.71 | CX Basic pKa: 8.63 | CX LogP: 2.16 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -0.02 |
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):