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ID: ALA5201651
Max Phase: Preclinical
Molecular Formula: C19H15F3N2O3S
Molecular Weight: 408.40
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)S/C(=C\c2ccc[nH]2)C1=O
Standard InChI: InChI=1S/C19H15F3N2O3S/c1-2-27-18(26)15-16(25)14(10-12-7-4-8-23-12)28-17(15)24-13-6-3-5-11(9-13)19(20,21)22/h3-10,23-24H,2H2,1H3/b14-10-
Standard InChI Key: ZFHFLYIAYRGJCJ-UVTDQMKNSA-N
Associated Targets(Human)
JAR 316 Activities
A549 127892 Activities
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MCF7 126967 Activities
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K562 73714 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 408.40 | Molecular Weight (Monoisotopic): 408.0755 | AlogP: 4.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.95 | CX Basic pKa: | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -1.35 |
References
| 1. Hwang J, Qiu X, Borgelt L, Haacke N, Kanis L, Petroulia S, Gasper R, Schiller D, Lampe P, Sievers S, Imig J, Wu P.. (2022) Synthesis and evaluation of RNase L-binding 2-aminothiophenes as anticancer agents., 58 [PMID:35152173] [10.1016/j.bmc.2022.116653] |
Source
Source(1):