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ID: ALA3397463
Max Phase: Preclinical
Molecular Formula: C20H23N3O5S
Molecular Weight: 417.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3)CC1
Standard InChI: InChI=1S/C20H23N3O5S/c1-14-11-18-15(21-20(24)13-28-18)12-19(14)29(25,26)23-9-7-22(8-10-23)16-5-3-4-6-17(16)27-2/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,24)
Standard InChI Key: LOOSTTUZULQAIU-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: 417.49 | Molecular Weight (Monoisotopic): 417.1358 | AlogP: 1.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 1.36 | CX LogP: 1.90 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.82 | Np Likeness Score: -1.60 |
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):