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ID: ALA3397379
Max Phase: Preclinical
Molecular Formula: C22H28N4O5S
Molecular Weight: 460.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
Standard InChI: InChI=1S/C22H28N4O5S/c1-30-21-6-3-2-5-19(21)26-13-11-25(12-14-26)10-4-9-23-32(28,29)17-7-8-20-18(15-17)24-22(27)16-31-20/h2-3,5-8,15,23H,4,9-14,16H2,1H3,(H,24,27)
Standard InChI Key: GLTGZMMCTMKTIN-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: 460.56 | Molecular Weight (Monoisotopic): 460.1780 | AlogP: 1.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.26 | CX Basic pKa: 6.98 | CX LogP: 1.24 | CX LogD: 1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.71 |
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):