ID: ALA372687
Chembl Id: CHEMBL372687
PubChem CID: 44399817
Max Phase: Preclinical
Molecular Formula: C28H46BrFN2OS
Molecular Weight: 557.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CSC(c2ccc(F)c(Br)c2)N1
Standard InChI: InChI=1S/C28H46BrFN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-27(33)26-22-34-28(32-26)23-18-19-25(30)24(29)21-23/h18-19,21,26,28,32H,2-17,20,22H2,1H3,(H,31,33)/t26-,28?/m1/s1
Standard InChI Key: DFFAFLRZQUCJPN-HSLSYKTRSA-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: 557.66 | Molecular Weight (Monoisotopic): 556.2498 | AlogP: 8.67 | #Rotatable Bonds: 19 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.00 | CX LogP: 9.66 | CX LogD: 9.64 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.17 | Np Likeness Score: -0.59 |
| 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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