ID: ALA5290874
Chembl Id: CHEMBL5290874
Max Phase: Preclinical
Molecular Formula: C17H16INO3S
Molecular Weight: 441.29
Associated Items:
Canonical SMILES: CC1CCc2c(sc(NC(=O)c3ccccc3I)c2C(=O)O)C1
Standard InChI: InChI=1S/C17H16INO3S/c1-9-6-7-11-13(8-9)23-16(14(11)17(21)22)19-15(20)10-4-2-3-5-12(10)18/h2-5,9H,6-8H2,1H3,(H,19,20)(H,21,22)
Standard InChI Key: JKMMLRHONXJRRF-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 441.29 | Molecular Weight (Monoisotopic): 440.9896 | AlogP: 4.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.74 | CX Basic pKa: | CX LogP: 6.12 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -1.57 |
| 1. Lai L, Yang J, Sun W, Su X, Chen J, Chen X, Pei S.. (2023) Design, synthesis and antibacterial evaluation of a novel class of tetrahydrobenzothiophene derivatives., 14 (1.0): [PMID:36760738] [10.1039/d2md00373b] |
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