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ID: ALA561723
Max Phase: Preclinical
Molecular Formula: C22H15F2N5O2S
Molecular Weight: 451.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)n2c(-c3ccc(-n4cncn4)cc3)nc3c(F)cc(F)cc32)cc1
Standard InChI: InChI=1S/C22H15F2N5O2S/c1-14-2-8-18(9-3-14)32(30,31)29-20-11-16(23)10-19(24)21(20)27-22(29)15-4-6-17(7-5-15)28-13-25-12-26-28/h2-13H,1H3
Standard InChI Key: HUMRHCFDTMKLRU-UHFFFAOYSA-N
Associated Targets(non-human)
Salmonella enterica subsp. enterica 623 Activities
Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 Activities
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Mycobacterium tuberculosis 203094 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: 451.46 | Molecular Weight (Monoisotopic): 451.0915 | AlogP: 4.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.67 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.63 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -2.03 |
References
| 1. Jadhav GR, Shaikh MU, Kale RP, Shiradkar MR, Gill CH.. (2009) SAR study of clubbed [1,2,4]-triazolyl with fluorobenzimidazoles as antimicrobial and antituberculosis agents., 44 (7): [PMID:19150154] [10.1016/j.ejmech.2008.12.001] |
Source
Source(1):