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ID: ALA3397387
Max Phase: Preclinical
Molecular Formula: C22H28N4O4S
Molecular Weight: 444.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(cc1S(=O)(=O)NCCCN1CCN(c3ccccc3)CC1)NC(=O)CO2
Standard InChI: InChI=1S/C22H28N4O4S/c1-17-14-20-19(24-22(27)16-30-20)15-21(17)31(28,29)23-8-5-9-25-10-12-26(13-11-25)18-6-3-2-4-7-18/h2-4,6-7,14-15,23H,5,8-13,16H2,1H3,(H,24,27)
Standard InChI Key: XUWYVKVHKIWNIW-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: 444.56 | Molecular Weight (Monoisotopic): 444.1831 | AlogP: 1.82 | #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: 10.45 | CX Basic pKa: 7.23 | CX LogP: 1.91 | CX LogD: 1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: -1.73 |
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):