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ID: ALA3397452
Max Phase: Preclinical
Molecular Formula: C29H28F3N3O6S
Molecular Weight: 603.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)CN2C(=O)COc3cc(C)c(S(=O)(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc32)cc1
Standard InChI: InChI=1S/C29H28F3N3O6S/c1-19-15-26-24(35(28(37)18-41-26)17-25(36)20-3-9-23(40-2)10-4-20)16-27(19)42(38,39)34-13-11-33(12-14-34)22-7-5-21(6-8-22)29(30,31)32/h3-10,15-16H,11-14,17-18H2,1-2H3
Standard InChI Key: JPQPNHYUWMOFEF-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: 603.62 | Molecular Weight (Monoisotopic): 603.1651 | AlogP: 4.14 | #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: 1.90 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.37 | Np Likeness Score: -1.66 |
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):