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ID: ALA3402797
Max Phase: Preclinical
Molecular Formula: C16H11BrClN3O3
Molecular Weight: 408.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cl)c(C(=O)Nc2nnc(-c3ccc(Br)cc3)o2)c1
Standard InChI: InChI=1S/C16H11BrClN3O3/c1-23-11-6-7-13(18)12(8-11)14(22)19-16-21-20-15(24-16)9-2-4-10(17)5-3-9/h2-8H,1H3,(H,19,21,22)
Standard InChI Key: ZEEUDOKATBQEKL-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus anthracis 2936 Activities
Yersinia pestis 750 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 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: 408.64 | Molecular Weight (Monoisotopic): 406.9672 | AlogP: 4.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.41 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -1.96 |
References
| 1. Kim A, Wolf NM, Zhu T, Johnson ME, Deng J, Cook JL, Fung LW.. (2015) Identification of Bacillus anthracis PurE inhibitors with antimicrobial activity., 23 (7): [PMID:25737087] [10.1016/j.bmc.2015.02.016] |
Source
Source(1):