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ID: ALA3397378
Max Phase: Preclinical
Molecular Formula: C22H25F3N4O4S
Molecular Weight: 498.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1COc2ccc(S(=O)(=O)NCCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2N1
Standard InChI: InChI=1S/C22H25F3N4O4S/c23-22(24,25)16-2-4-17(5-3-16)29-12-10-28(11-13-29)9-1-8-26-34(31,32)18-6-7-20-19(14-18)27-21(30)15-33-20/h2-7,14,26H,1,8-13,15H2,(H,27,30)
Standard InChI Key: SGNMFHOVKPGPNG-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: 498.53 | Molecular Weight (Monoisotopic): 498.1549 | AlogP: 2.53 | #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: 7.14 | CX LogP: 2.28 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.57 | Np Likeness Score: -1.86 |
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):