| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3402804
Max Phase: Preclinical
Molecular Formula: C17H14ClN3OS2
Molecular Weight: 375.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1c(-c2ccc(Cl)cc2)nc2n1CCS2)c1cccs1
Standard InChI: InChI=1S/C17H14ClN3OS2/c18-12-5-3-11(4-6-12)15-13(21-7-9-24-17(21)20-15)10-19-16(22)14-2-1-8-23-14/h1-6,8H,7,9-10H2,(H,19,22)
Standard InChI Key: NYFWBGAEFHZFNK-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus anthracis 2936 Activities
Yersinia pestis 750 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 375.91 | Molecular Weight (Monoisotopic): 375.0267 | AlogP: 4.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.60 | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -2.25 |
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):