ID: ALA364498
Chembl Id: CHEMBL364498
PubChem CID: 44399779
Max Phase: Preclinical
Molecular Formula: C30H50N2O2S
Molecular Weight: 502.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CSC(c2ccccc2)N1C(C)=O
Standard InChI: InChI=1S/C30H50N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31-29(34)28-25-35-30(32(28)26(2)33)27-22-19-18-20-23-27/h18-20,22-23,28,30H,3-17,21,24-25H2,1-2H3,(H,31,34)/t28-,30?/m1/s1
Standard InChI Key: WMLSEKLOTAANNW-KFMIKNBQSA-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: 502.81 | Molecular Weight (Monoisotopic): 502.3593 | AlogP: 8.03 | #Rotatable Bonds: 19 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 8.35 | CX LogD: 8.35 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.19 | Np Likeness Score: -0.34 |
| 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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