ID: ALA190574
Chembl Id: CHEMBL190574
PubChem CID: 11259615
Max Phase: Preclinical
Molecular Formula: C28H44N2OS
Molecular Weight: 456.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)c1csc(-c2ccccc2)n1
Standard InChI: InChI=1S/C28H44N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-27(31)26-24-32-28(30-26)25-21-18-17-19-22-25/h17-19,21-22,24H,2-16,20,23H2,1H3,(H,29,31)
Standard InChI Key: HFJFQCWKMWTAMR-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: 456.74 | Molecular Weight (Monoisotopic): 456.3174 | AlogP: 8.80 | #Rotatable Bonds: 19 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 9.66 | CX LogD: 9.66 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.21 | Np Likeness Score: -0.90 |
| 1. Gududuru V, Hurh E, Dalton JT, Miller DD.. (2005) Discovery of 2-arylthiazolidine-4-carboxylic acid amides as a new class of cytotoxic agents for prostate cancer., 48 (7): [PMID:15801848] [10.1021/jm049208b] |
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