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Bacillimidazole I
ID: ALA5280964
Chembl Id: CHEMBL5280964
Max Phase: Preclinical
Molecular Formula: C30H37N4+
Molecular Weight: 453.65
Associated Items:
Names and Identifiers
Canonical SMILES: CCCc1c(C)[n+](CCc2c[nH]c3ccccc23)c(CCC)n1CCc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C30H37N4/c1-4-10-29-22(3)33(18-16-23-20-31-27-14-8-6-12-25(23)27)30(11-5-2)34(29)19-17-24-21-32-28-15-9-7-13-26(24)28/h6-9,12-15,20-21,31-32H,4-5,10-11,16-19H2,1-3H3/q+1
Standard InChI Key: SAXHXVMJIVYVCV-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
HCT-116 (91556 Activities)
A549 (127892 Activities)
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HepG2 (196354 Activities)
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HT-1080 (3966 Activities)
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WI-38 (2654 Activities)
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Associated Targets(non-human)
Lacticaseibacillus paracasei (34 Activities)
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Brevibacterium epidermidis (12 Activities)
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Staphylococcus aureus (210822 Activities)
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Escherichia coli (133304 Activities)
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Acinetobacter baumannii (41033 Activities)
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NIH3T3 (5395 Activities)
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RAW264.7 (28094 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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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Calculated Properties
| Molecular Weight: 453.65 | Molecular Weight (Monoisotopic): 453.3013 | AlogP: 6.44 | #Rotatable Bonds: 10 |
| Polar Surface Area: 40.39 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: -0.28 |
References
| 1. Ham SL, Lee TH, Kim KJ, Kim JH, Hwang SJ, Lee SH, Yu JS, Kim KH, Lee HJ, Lee W, Kim CS.. (2023) Discovery and Biosynthesis of Imidazolium Antibiotics from the Probiotic Bacillus licheniformis., 86 (4): [PMID:36921254] [10.1021/acs.jnatprod.2c01032] |
Source
Source(1):