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ID: ALA3397453
Max Phase: Preclinical
Molecular Formula: C28H25ClF3N3O5S
Molecular Weight: 608.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)N(CC(=O)c1ccc(Cl)cc1)C(=O)CO2
Standard InChI: InChI=1S/C28H25ClF3N3O5S/c1-18-14-25-23(35(27(37)17-40-25)16-24(36)19-2-6-21(29)7-3-19)15-26(18)41(38,39)34-12-10-33(11-13-34)22-8-4-20(5-9-22)28(30,31)32/h2-9,14-15H,10-13,16-17H2,1H3
Standard InChI Key: IBJQFGXMDUUVGZ-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: 608.04 | Molecular Weight (Monoisotopic): 607.1156 | AlogP: 4.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.90 | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.37 | Np Likeness Score: -1.83 |
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):