| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3402798
Max Phase: Preclinical
Molecular Formula: C30H20BrNO7S
Molecular Weight: 618.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccccc1)Oc1ccc(N(C(=O)Oc2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)cc1Br
Standard InChI: InChI=1S/C30H20BrNO7S/c31-27-20-23(16-18-28(27)39-30(34)38-25-13-5-2-6-14-25)32(29(33)37-24-11-3-1-4-12-24)40(35,36)26-17-15-21-9-7-8-10-22(21)19-26/h1-20H
Standard InChI Key: WRJVBXDSMGJYNJ-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus anthracis 2936 Activities
Yersinia pestis 750 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: 618.46 | Molecular Weight (Monoisotopic): 617.0144 | AlogP: 7.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.37 | CX LogD: 8.37 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.14 | Np Likeness Score: -0.76 |
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):