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ID: ALA4212292
Max Phase: Preclinical
Molecular Formula: C25H24N6OS
Molecular Weight: 456.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(NC(=N)N2CCOCC2)n1
Standard InChI: InChI=1S/C25H24N6OS/c1-17-22(21-11-12-27-25(29-21)30-24(26)31-13-15-32-16-14-31)33-23(28-17)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-12H,13-16H2,1H3,(H2,26,27,29,30)
Standard InChI Key: TXYMXMGOEICJCD-UHFFFAOYSA-N
Associated Targets(Human)
HRT-18 cell line (89 Activities)
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
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Enterococcus faecium (13803 Activities)
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Pseudomonas aeruginosa (123386 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: 456.58 | Molecular Weight (Monoisotopic): 456.1732 | AlogP: 4.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.07 | CX LogP: 4.52 | CX LogD: 4.51 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -1.37 |
References
| 1. Hagras M, Mohammad H, Mandour MS, Hegazy YA, Ghiaty A, Seleem MN, Mayhoub AS.. (2017) Investigating the Antibacterial Activity of Biphenylthiazoles against Methicillin- and Vancomycin-Resistant Staphylococcus aureus (MRSA and VRSA)., 60 (9): [PMID:28436655] [10.1021/acs.jmedchem.7b00392] |
Source
Source(1):