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ID: ALA3397456
Max Phase: Preclinical
Molecular Formula: C28H29N3O6S
Molecular Weight: 535.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2ccccc2)CC1
Standard InChI: InChI=1S/C28H29N3O6S/c1-20-16-26-23(31(28(33)19-37-26)18-24(32)21-8-4-3-5-9-21)17-27(20)38(34,35)30-14-12-29(13-15-30)22-10-6-7-11-25(22)36-2/h3-11,16-17H,12-15,18-19H2,1-2H3
Standard InChI Key: YISATXZWWMUIIL-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: 535.62 | Molecular Weight (Monoisotopic): 535.1777 | AlogP: 3.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.46 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.36 | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.43 | Np Likeness Score: -1.55 |
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):