| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4163780
Max Phase: Preclinical
Molecular Formula: C22H12ClN3O3S
Molecular Weight: 433.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2nc(-c2sc3ccccc3c2Cl)n1-c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C22H12ClN3O3S/c23-19-16-6-2-4-8-18(16)30-20(19)21-24-17-7-3-1-5-15(17)22(27)25(21)13-9-11-14(12-10-13)26(28)29/h1-12H
Standard InChI Key: HUNLGTRHASFQPN-UHFFFAOYSA-N
Associated Targets(non-human)
Candida 1648 Activities
Aspergillus niger 16508 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: 433.88 | Molecular Weight (Monoisotopic): 433.0288 | AlogP: 5.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.06 | CX LogD: 6.06 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.26 | Np Likeness Score: -1.48 |
References
| 1. Keri RS, Chand K, Budagumpi S, Balappa Somappa S, Patil SA, Nagaraja BM.. (2017) An overview of benzo[b]thiophene-based medicinal chemistry., 138 [PMID:28759875] [10.1016/j.ejmech.2017.07.038] |
Source
Source(1):