ID: ALA190560
Chembl Id: CHEMBL190560
PubChem CID: 44399748
Max Phase: Preclinical
Molecular Formula: C29H50N2OS
Molecular Weight: 474.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CSC(c2ccc(C)cc2)N1
Standard InChI: InChI=1S/C29H50N2OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-28(32)27-24-33-29(31-27)26-21-19-25(2)20-22-26/h19-22,27,29,31H,3-18,23-24H2,1-2H3,(H,30,32)/t27-,29?/m1/s1
Standard InChI Key: GDNFZFMHEQSWNA-SCBLGKRXSA-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: 474.80 | Molecular Weight (Monoisotopic): 474.3644 | AlogP: 8.08 | #Rotatable Bonds: 19 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.34 | CX LogP: 9.26 | CX LogD: 9.22 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.20 | 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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