ID: ALA132500
Chembl Id: CHEMBL132500
PubChem CID: 10571658
Max Phase: Preclinical
Molecular Formula: C20H31N3O2S
Molecular Weight: 377.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1N1CCN(CCCCN2C(=O)CSC2(C)C)CC1
Standard InChI: InChI=1S/C20H31N3O2S/c1-20(2)23(19(24)16-26-20)11-7-6-10-21-12-14-22(15-13-21)17-8-4-5-9-18(17)25-3/h4-5,8-9H,6-7,10-16H2,1-3H3
Standard InChI Key: DBCSZXGUOIJTRJ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 377.55 | Molecular Weight (Monoisotopic): 377.2137 | AlogP: 2.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 36.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.87 | CX LogP: 2.31 | CX LogD: 1.71 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.00 |
| 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] |
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