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ID: ALA2415055
Max Phase: Preclinical
Molecular Formula: C18H14N4O4S
Molecular Weight: 382.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)CSc2nc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1
Standard InChI: InChI=1S/C18H14N4O4S/c1-25-12-6-4-11(5-7-12)20-15(23)10-27-18-21-16(14-3-2-8-26-14)13(9-19)17(24)22-18/h2-8H,10H2,1H3,(H,20,23)(H,21,22,24)
Standard InChI Key: VSAKVOHSXMZTOE-UHFFFAOYSA-N
Associated Targets(non-human)
Shigella flexneri 1836 Activities
Candida albicans 78123 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 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: 382.40 | Molecular Weight (Monoisotopic): 382.0736 | AlogP: 2.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.77 | CX Basic pKa: | CX LogP: 1.48 | CX LogD: 0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -2.25 |
References
| 1. Fargualy AM, Habib NS, Ismail KA, Hassan AM, Sarg MT.. (2013) Synthesis, biological evaluation and molecular docking studies of some pyrimidine derivatives., 66 [PMID:23811090] [10.1016/j.ejmech.2013.05.028] |
Source
Source(1):