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ID: ALA539199
Max Phase: Preclinical
Molecular Formula: C36H36N6O
Molecular Weight: 568.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=N)c1ccc2cc(-c3ccc(Oc4ccc(-c5cc6ccc(C(=N)NC(C)C)cc6[nH]5)cc4)cc3)[nH]c2c1
Standard InChI: InChI=1S/C36H36N6O/c1-21(2)39-35(37)27-7-5-25-17-31(41-33(25)19-27)23-9-13-29(14-10-23)43-30-15-11-24(12-16-30)32-18-26-6-8-28(20-34(26)42-32)36(38)40-22(3)4/h5-22,41-42H,1-4H3,(H2,37,39)(H2,38,40)
Standard InChI Key: FLDNIPWXXBXFFB-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T 167025 Activities
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 Activities
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Streptococcus pneumoniae 31063 Activities
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Enterococcus faecalis 29875 Activities
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Enterococcus faecium 13803 Activities
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Bacillus subtilis 32866 Activities
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Bacillus cereus 7522 Activities
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Bacteroides fragilis 1445 Activities
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Clostridium perfringens 1165 Activities
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Candida albicans 78123 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Acinetobacter calcoaceticus 618 Activities
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Enterobacter cloacae 7976 Activities
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Klebsiella aerogenes 4963 Activities
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Serratia marcescens 3237 Activities
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Morganella morganii 1291 Activities
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Providencia rettgeri 925 Activities
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Proteus vulgaris 5823 Activities
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Proteus mirabilis 3894 Activities
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Salmonella typhi 4293 Activities
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Citrobacter freundii 1864 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: 568.73 | Molecular Weight (Monoisotopic): 568.2951 | AlogP: 8.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.57 | Molecular Species: BASE | HBA: 3 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 11.16 | CX LogP: 6.75 | CX LogD: 1.99 |
| Aromatic Rings: 6 | Heavy Atoms: 43 | QED Weighted: 0.08 | Np Likeness Score: -0.37 |
References
| 1. Hu L, Kully ML, Boykin DW, Abood N.. (2009) Synthesis and structure-activity relationship of dicationic diaryl ethers as novel potent anti-MRSA and anti-VRE agents., 19 (16): [PMID:19589676] [10.1016/j.bmcl.2009.06.077] |
| 2. Chen X, Hu X, Wu Y, Liu Y, Bian C, Nie T, You X, Hu L.. (2017) Synthesis and in vitro activity of dicationic indolyl diphenyl ethers as novel potent antibiotic agents against drug-resistant bacteria., 27 (4): [PMID:28109787] [10.1016/j.bmcl.2017.01.019] |
Source
Source(1):