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ID: ALA131721
Max Phase: Preclinical
Molecular Formula: C23H32N4OS2
Molecular Weight: 444.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
Standard InChI: InChI=1S/C23H32N4OS2/c1-18-27(22(28)23(29-18)10-4-5-11-23)13-7-6-12-25-14-16-26(17-15-25)21-19-8-2-3-9-20(19)30-24-21/h2-3,8-9,18H,4-7,10-17H2,1H3
Standard InChI Key: PAUMQFJGPJRGAD-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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Rattus norvegicus 775804 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: 444.67 | Molecular Weight (Monoisotopic): 444.2018 | AlogP: 4.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 39.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.70 | CX LogP: 4.39 | CX LogD: 3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -1.05 |
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):