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ID: ALA4129755
Max Phase: Preclinical
Molecular Formula: C27H22ClN
Molecular Weight: 360.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccc(-c3ccccc3)cc2)cc2c3ccccc3c[n+](C)c12.[Cl-]
Standard InChI: InChI=1S/C27H22N.ClH/c1-19-16-24(22-14-12-21(13-15-22)20-8-4-3-5-9-20)17-26-25-11-7-6-10-23(25)18-28(2)27(19)26;/h3-18H,1-2H3;1H/q+1;/p-1
Standard InChI Key: BFNUYJNLETXZMY-UHFFFAOYSA-M
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
Staphylococcus epidermidis (22802 Activities)
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Streptococcus pyogenes (16140 Activities)
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Bacillus subtilis (32866 Activities)
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Bacillus pumilus (984 Activities)
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Escherichia coli (133304 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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ftsZ Cell division protein FtsZ (65 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: 360.48 | Molecular Weight (Monoisotopic): 360.1747 | AlogP: 6.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 3.88 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.25 | Np Likeness Score: 0.09 |
References
| 1. Liu J, Ma R, Bi F, Zhang F, Hu C, Venter H, Semple SJ, Ma S.. (2018) Novel 5-methyl-2-phenylphenanthridium derivatives as FtsZ-targeting antibacterial agents from structural simplification of natural product sanguinarine., 28 (10): [PMID:29657101] [10.1016/j.bmcl.2018.04.015] |
Source
Source(1):