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ID: ALA540541
Max Phase: Preclinical
Molecular Formula: C22H27ClN2O3S
Molecular Weight: 398.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3Sc3ccccc32)C1
Standard InChI: InChI=1S/C22H26N2O3S.ClH/c25-22(26)17-6-5-11-23(16-17)12-14-27-15-13-24-18-7-1-3-9-20(18)28-21-10-4-2-8-19(21)24;/h1-4,7-10,17H,5-6,11-16H2,(H,25,26);1H/t17-;/m1./s1
Standard InChI Key: BULSAJLDAWHQMA-UNTBIKODSA-N
Associated Targets(non-human)
GABA transporter 97 Activities
GABA transporter 190 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: 398.53 | Molecular Weight (Monoisotopic): 398.1664 | AlogP: 4.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.01 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: 9.25 | CX LogP: 1.32 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.07 |
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):