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ID: ALA4800342
Max Phase: Preclinical
Molecular Formula: C17H14F3N3O3S
Molecular Weight: 397.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(O)(C[S+]([O-])c1ccccn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C17H14F3N3O3S/c1-16(25,10-27(26)14-4-2-3-7-22-14)15(24)23-12-6-5-11(9-21)13(8-12)17(18,19)20/h2-8,25H,10H2,1H3,(H,23,24)
Standard InChI Key: SMISFMPVOLBXPY-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: 397.38 | Molecular Weight (Monoisotopic): 397.0708 | AlogP: 2.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 1.62 | CX LogP: 1.84 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.24 |
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):