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ID: ALA3402796
Max Phase: Preclinical
Molecular Formula: C15H11Cl2N3O2S
Molecular Weight: 368.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C)c(-c2nnc(NC(=O)c3cc(Cl)sc3Cl)o2)c1
Standard InChI: InChI=1S/C15H11Cl2N3O2S/c1-7-3-4-8(2)9(5-7)14-19-20-15(22-14)18-13(21)10-6-11(16)23-12(10)17/h3-6H,1-2H3,(H,18,20,21)
Standard InChI Key: TUDXLIGFLHMBOS-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: 368.25 | Molecular Weight (Monoisotopic): 366.9949 | AlogP: 4.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.44 | CX Basic pKa: | CX LogP: 5.10 | CX LogD: 4.84 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -2.28 |
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):