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ID: ALA3397458
Max Phase: Preclinical
Molecular Formula: C28H28N4O8S
Molecular Weight: 580.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2ccc([N+](=O)[O-])cc2)CC1
Standard InChI: InChI=1S/C28H28N4O8S/c1-19-15-26-23(31(28(34)18-40-26)17-24(33)20-7-9-21(10-8-20)32(35)36)16-27(19)41(37,38)30-13-11-29(12-14-30)22-5-3-4-6-25(22)39-2/h3-10,15-16H,11-14,17-18H2,1-2H3
Standard InChI Key: YUXWSOAYMSEVON-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: 580.62 | Molecular Weight (Monoisotopic): 580.1628 | AlogP: 3.03 | #Rotatable Bonds: 8 |
| Polar Surface Area: 139.60 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.36 | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: -1.72 |
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):