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ID: ALA4170052
Max Phase: Preclinical
Molecular Formula: C20H19FN2O4S2
Molecular Weight: 434.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2NS(=O)(=O)c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C20H19FN2O4S2/c1-14-3-8-17(9-4-14)28(24,25)22-19-12-7-16(21)13-20(19)23-29(26,27)18-10-5-15(2)6-11-18/h3-13,22-23H,1-2H3
Standard InChI Key: AMACBYWWJKXPSU-UHFFFAOYSA-N
Associated Targets(Human)
Protein lin-28 homolog B 3 Activities
Endoribonuclease Dicer 19 Activities
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Eukaryotic translation initiation factor 4E/Eukaryotic translation initiation factor 4E-binding protein 1 15 Activities
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Associated Targets(non-human)
Protein lin-28 homolog A 33 Activities
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Molecule Features
| 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 |
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: 434.51 | Molecular Weight (Monoisotopic): 434.0770 | AlogP: 4.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.21 | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.37 |
References
| 1. Lorenz DA, Kaur T, Kerk SA, Gallagher EE, Sandoval J, Garner AL.. (2018) Expansion of cat-ELCCA for the Discovery of Small Molecule Inhibitors of the Pre-let-7-Lin28 RNA-Protein Interaction., 9 (6): [PMID:29937975] [10.1021/acsmedchemlett.8b00126] |
Source
Source(1):