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ID: ALA1922088
Max Phase: Preclinical
Molecular Formula: C22H14F6N2O2
Molecular Weight: 452.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)Oc1ccc(Cn2c(-c3ccc(OC(F)(F)F)cc3)nc3ccccc32)cc1
Standard InChI: InChI=1S/C22H14F6N2O2/c23-21(24,25)31-16-9-5-14(6-10-16)13-30-19-4-2-1-3-18(19)29-20(30)15-7-11-17(12-8-15)32-22(26,27)28/h1-12H,13H2
Standard InChI Key: USFLLYIPZKRUAK-UHFFFAOYSA-N
Associated Targets(non-human)
Vibrio cholerae 1211 Activities
Staphylococcus aureus 210822 Activities
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Shigella dysenteriae 933 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: 452.35 | Molecular Weight (Monoisotopic): 452.0959 | AlogP: 6.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 36.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.74 | CX LogP: 8.09 | CX LogD: 8.09 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -1.12 |
References
| 1. Bandyopadhyay P, Sathe M, Ponmariappan S, Sharma A, Sharma P, Srivastava AK, Kaushik MP.. (2011) Exploration of in vitro time point quantitative evaluation of newly synthesized benzimidazole and benzothiazole derivatives as potential antibacterial agents., 21 (24): [PMID:22047695] [10.1016/j.bmcl.2011.10.034] |
Source
Source(1):