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ID: ALA3397380
Max Phase: Preclinical
Molecular Formula: C21H25FN4O4S
Molecular Weight: 448.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1COc2ccc(S(=O)(=O)NCCCN3CCN(c4ccccc4F)CC3)cc2N1
Standard InChI: InChI=1S/C21H25FN4O4S/c22-17-4-1-2-5-19(17)26-12-10-25(11-13-26)9-3-8-23-31(28,29)16-6-7-20-18(14-16)24-21(27)15-30-20/h1-2,4-7,14,23H,3,8-13,15H2,(H,24,27)
Standard InChI Key: WXQVABFRFSRLSE-UHFFFAOYSA-N
Associated Targets(non-human)
Xanthomonas campestris 200 Activities
Priestia megaterium 1154 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: 448.52 | Molecular Weight (Monoisotopic): 448.1581 | AlogP: 1.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.26 | CX Basic pKa: 6.75 | CX LogP: 1.54 | CX LogD: 1.46 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: -2.01 |
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):