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ID: ALA3397462
Max Phase: Preclinical
Molecular Formula: C20H20F3N3O4S
Molecular Weight: 455.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)NC(=O)CO2
Standard InChI: InChI=1S/C20H20F3N3O4S/c1-13-10-17-16(24-19(27)12-30-17)11-18(13)31(28,29)26-8-6-25(7-9-26)15-4-2-14(3-5-15)20(21,22)23/h2-5,10-11H,6-9,12H2,1H3,(H,24,27)
Standard InChI Key: PIZCEQUMSSPTGR-UHFFFAOYSA-N
Associated Targets(non-human)
Priestia megaterium 1154 Activities
Xanthomonas campestris 200 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Candida albicans 78123 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: 455.46 | Molecular Weight (Monoisotopic): 455.1127 | AlogP: 2.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 1.90 | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.77 | Np Likeness Score: -1.77 |
References
| 1. Konda S, Raparthi S, Bhaskar K, Munaganti RK, Guguloth V, Nagarapu L, Akkewar DM.. (2015) Synthesis and antimicrobial activity of novel benzoxazine sulfonamide derivatives., 25 (7): [PMID:25754493] [10.1016/j.bmcl.2015.01.026] |
Source
Source(1):