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ID: ALA4779433
Max Phase: Preclinical
Molecular Formula: C18H14F6N2O5S
Molecular Weight: 484.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(O)(C[S+]([O-])c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
Standard InChI: InChI=1S/C18H14F6N2O5S/c1-16(28,9-32(31)12-5-2-10(3-6-12)17(19,20)21)15(27)25-14-7-4-11(26(29)30)8-13(14)18(22,23)24/h2-8,28H,9H2,1H3,(H,25,27)
Standard InChI Key: ZNANBVCQAUUWMI-UHFFFAOYSA-N
Associated Targets(Human)
CWR22R 2180 Activities
DU-145 51482 Activities
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LNCaP 8286 Activities
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VCaP 1078 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 484.37 | Molecular Weight (Monoisotopic): 484.0528 | AlogP: 4.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.09 | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -1.02 |
References
| 1. Kandil SB,Kariuki BM,McGuigan C,Westwell AD. (2021) Synthesis, biological evaluation and X-ray analysis of bicalutamide sulfoxide analogues for the potential treatment of prostate cancer., 36 [PMID:33513386] [10.1016/j.bmcl.2021.127817] |
Source
Source(1):