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ID: ALA3098262
Max Phase: Preclinical
Molecular Formula: C15H12N6S
Molecular Weight: 308.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Sc1nnc(-c2cnccn2)n1/N=C/C=C/c1ccccc1
Standard InChI: InChI=1S/C15H12N6S/c22-15-20-19-14(13-11-16-9-10-17-13)21(15)18-8-4-7-12-5-2-1-3-6-12/h1-11H,(H,20,22)/b7-4+,18-8+
Standard InChI Key: IAFRVIRFUCWTRJ-FLGOTCTISA-N
Associated Targets(non-human)
Bacillus amyloliquefaciens 102 Activities
Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 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: 308.37 | Molecular Weight (Monoisotopic): 308.0844 | AlogP: 2.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.48 | CX Basic pKa: 5.83 | CX LogP: 1.26 | CX LogD: 1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -1.63 |
References
| 1. Zhang F, Wen Q, Wang SF, Shahla Karim B, Yang YS, Liu JJ, Zhang WM, Zhu HL.. (2014) Design, synthesis and antibacterial activities of 5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol derivatives containing Schiff base formation as FabH inhibitory., 24 (1): [PMID:24332628] [10.1016/j.bmcl.2013.11.079] |
Source
Source(1):