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ID: ALA134027
Max Phase: Preclinical
Molecular Formula: C20H28F3N3OS
Molecular Weight: 415.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)SCN(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O
Standard InChI: InChI=1S/C20H28F3N3OS/c1-19(2)18(27)26(15-28-19)9-4-3-8-24-10-12-25(13-11-24)17-7-5-6-16(14-17)20(21,22)23/h5-7,14H,3-4,8-13,15H2,1-2H3
Standard InChI Key: QSNJCJGBMAHIQV-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine D2 receptor 7893 Activities
Serotonin 2 (5-HT2) receptor 2078 Activities
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Serotonin 1a (5-HT1a) receptor 8655 Activities
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Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor 105 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: 415.53 | Molecular Weight (Monoisotopic): 415.1905 | AlogP: 3.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 26.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.08 | CX LogP: 3.72 | CX LogD: 2.96 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -1.39 |
References
| 1. Hrib NJ, Jurcak JG, Bregna DE, Burgher KL, Hartman HB, Kafka S, Kerman LL, Kongsamut S, Roehr JE, Szewczak MR, Woods-Kettelberger AT, Corbett R.. (1996) Structure-activity relationships of a series of novel (piperazinylbutyl)thiazolidinone antipsychotic agents related to 3-[4-[4-(6-fluorobenzo[b]thien-3-yl)-1-piperazinyl]butyl]-2,5,5- trimethyl-4-thiazolidinone maleate., 39 (20): [PMID:8831770] [10.1021/jm960268u] |
Source
Source(1):