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ID: ALA3397459
Max Phase: Preclinical
Molecular Formula: C29H31N3O7S
Molecular Weight: 565.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)CN2C(=O)COc3cc(C)c(S(=O)(=O)N4CCN(c5ccccc5OC)CC4)cc32)cc1
Standard InChI: InChI=1S/C29H31N3O7S/c1-20-16-27-24(32(29(34)19-39-27)18-25(33)21-8-10-22(37-2)11-9-21)17-28(20)40(35,36)31-14-12-30(13-15-31)23-6-4-5-7-26(23)38-3/h4-11,16-17H,12-15,18-19H2,1-3H3
Standard InChI Key: LTRYDOLMPUHVMW-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: 565.65 | Molecular Weight (Monoisotopic): 565.1883 | AlogP: 3.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.69 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.36 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.38 | Np Likeness Score: -1.52 |
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):