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ID: ALA5191608
Max Phase: Preclinical
Molecular Formula: C20H20N2O5S
Molecular Weight: 400.46
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)S/C(=C\c2ccc[nH]2)C1=O
Standard InChI: InChI=1S/C20H20N2O5S/c1-4-27-20(24)17-18(23)16(11-12-6-5-9-21-12)28-19(17)22-13-7-8-14(25-2)15(10-13)26-3/h5-11,21-22H,4H2,1-3H3/b16-11-
Standard InChI Key: ZNEOLHORXSMKHS-WJDWOHSUSA-N
Associated Targets(Human)
JAR 316 Activities
K562 73714 Activities
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A549 127892 Activities
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MCF7 126967 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 |
|---|
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: 400.46 | Molecular Weight (Monoisotopic): 400.1093 | AlogP: 3.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 89.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.06 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -0.95 |
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):