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ID: ALA2415035
Max Phase: Preclinical
Molecular Formula: C14H11N3O2S
Molecular Weight: 285.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(-c2ccccc2)nc(SCC2CO2)[nH]c1=O
Standard InChI: InChI=1S/C14H11N3O2S/c15-6-11-12(9-4-2-1-3-5-9)16-14(17-13(11)18)20-8-10-7-19-10/h1-5,10H,7-8H2,(H,16,17,18)
Standard InChI Key: YCDJLQBONRDUES-UHFFFAOYSA-N
Associated Targets(Human)
HOP-92 41141 Activities
Associated Targets(non-human)
Shigella flexneri 1836 Activities
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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
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Properties
| Molecular Weight: 285.33 | Molecular Weight (Monoisotopic): 285.0572 | AlogP: 1.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.80 | CX Basic pKa: | CX LogP: 1.56 | CX LogD: 1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: -1.48 |
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):