ID: ALA130035
Chembl Id: CHEMBL130035
PubChem CID: 10759099
Max Phase: Preclinical
Molecular Formula: C18H27N3OS
Molecular Weight: 333.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(N2CCN(CCCCN3CSCC3=O)CC2)c1
Standard InChI: InChI=1S/C18H27N3OS/c1-16-5-4-6-17(13-16)20-11-9-19(10-12-20)7-2-3-8-21-15-23-14-18(21)22/h4-6,13H,2-3,7-12,14-15H2,1H3
Standard InChI Key: KARSQFDNXAMHMU-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: 333.50 | Molecular Weight (Monoisotopic): 333.1875 | AlogP: 2.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 26.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.22 | CX LogP: 2.35 | CX LogD: 1.47 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.82 |
| 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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